N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate

C227H303F3N44O34S — CID 161230164

IUPACN-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5CC(COC)C(NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@@H](COC)[C@@H](N)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@@H](COC)[C@@H](NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@H](COC)[C@H](N)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@H](COC)[C@H](NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)O)cnc21.COCC1CN(c2ccc3c(n2)CC[C@H](N)C3)CC1NC(=O)OC(C)(C)C.COCC1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)CC1NC(=O)OC(C)(C)C.COC[C@@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1
InChIInChI=1S/3C30H40N6O4.C28H38N4O5.2C25H32N6O2.C20H32N4O3.C18H17F3N2O5S.C11H22N2O3.C10H10N2O2/c3*1-6-35-12-11-20-13-21(15-31-27(20)35)28(37)32-23-8-9-24-19(14-23)7-10-26(33-24)36-16-22(18-39-5)25(17-36)34-29(38)40-30(2,3)4;1-28(2,3)37-27(34)31-24-16-32(15-21(24)18-35-4)25-13-10-20-14-22(11-12-23(20)30-25)29-26(33)36-17-19-8-6-5-7-9-19;2*1-3-30-9-8-17-10-18(12-27-24(17)30)25(32)28-20-5-6-22-16(11-20)4-7-23(29-22)31-13-19(15-33-2)21(26)14-31;1-20(2,3)27-19(25)23-17-11-24(10-14(17)12-26-4)18-8-5-13-9-15(21)6-7-16(13)22-18;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-11(2,3)16-10(14)13-9-6-12-5-8(9)7-15-4;1-2-12-4-3-7-5-8(10(13)14)6-11-9(7)12/h3*7,10-13,15,22-23,25H,6,8-9,14,16-18H2,1-5H3,(H,32,37)(H,34,38);5-10,13,21-22,24H,11-12,14-18H2,1-4H3,(H,29,33)(H,31,34);2*4,7-10,12,19-21H,3,5-6,11,13-15,26H2,1-2H3,(H,28,32);5,8,14-15,17H,6-7,9-12,21H2,1-4H3,(H,23,25);1-6,9,14H,7-8,10-11H2,(H,22,24);8-9,12H,5-7H2,1-4H3,(H,13,14);3-6H,2H2,1H3,(H,13,14)/t22?,23-,25?;22-,23+,25-;22-,23-,25-;21?,22-,24?;19-,20+,21-;19-,20-,21-;14?,15-,17?;14-;8-,9-;/m010010000./s1
InChIKeyUYQKYFZLLLFJBQ-KAGFXCEUSA-N
MW4281.26 g/mol
LogP26.75
Rot. Bonds54

About N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate

N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 161230164) has the molecular formula C227H303F3N44O34S and a molecular weight of 4281.26 g/mol. Its IUPAC name is N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
PubChem CID161230164
Molecular FormulaC227H303F3N44O34S
Molecular Weight4281.26 g/mol
Exact Mass4278.30
IUPAC NameN-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5CC(COC)C(NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@@H](COC)[C@@H](N)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@@H](COC)[C@@H](NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@H](COC)[C@H](N)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@H](COC)[C@H](NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)O)cnc21.COCC1CN(c2ccc3c(n2)CC[C@H](N)C3)CC1NC(=O)OC(C)(C)C.COCC1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)CC1NC(=O)OC(C)(C)C.COC[C@@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1
InChIInChI=1S/3C30H40N6O4.C28H38N4O5.2C25H32N6O2.C20H32N4O3.C18H17F3N2O5S.C11H22N2O3.C10H10N2O2/c3*1-6-35-12-11-20-13-21(15-31-27(20)35)28(37)32-23-8-9-24-19(14-23)7-10-26(33-24)36-16-22(18-39-5)25(17-36)34-29(38)40-30(2,3)4;1-28(2,3)37-27(34)31-24-16-32(15-21(24)18-35-4)25-13-10-20-14-22(11-12-23(20)30-25)29-26(33)36-17-19-8-6-5-7-9-19;2*1-3-30-9-8-17-10-18(12-27-24(17)30)25(32)28-20-5-6-22-16(11-20)4-7-23(29-22)31-13-19(15-33-2)21(26)14-31;1-20(2,3)27-19(25)23-17-11-24(10-14(17)12-26-4)18-8-5-13-9-15(21)6-7-16(13)22-18;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-11(2,3)16-10(14)13-9-6-12-5-8(9)7-15-4;1-2-12-4-3-7-5-8(10(13)14)6-11-9(7)12/h3*7,10-13,15,22-23,25H,6,8-9,14,16-18H2,1-5H3,(H,32,37)(H,34,38);5-10,13,21-22,24H,11-12,14-18H2,1-4H3,(H,29,33)(H,31,34);2*4,7-10,12,19-21H,3,5-6,11,13-15,26H2,1-2H3,(H,28,32);5,8,14-15,17H,6-7,9-12,21H2,1-4H3,(H,23,25);1-6,9,14H,7-8,10-11H2,(H,22,24);8-9,12H,5-7H2,1-4H3,(H,13,14);3-6H,2H2,1H3,(H,13,14)/t22?,23-,25?;22-,23+,25-;22-,23-,25-;21?,22-,24?;19-,20+,21-;19-,20-,21-;14?,15-,17?;14-;8-,9-;/m010010000./s1
InChIKeyUYQKYFZLLLFJBQ-KAGFXCEUSA-N
XLogP26.75
TPSA929.46 Ų
H-Bond Donors18
H-Bond Acceptors64
Rotatable Bonds54
Heavy Atoms309
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004281.26
LogP ≤ 526.75
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1064

Analyze N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate with MolForge

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What is the IUPAC name of N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate (CID 161230164) is N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate is CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5CC(COC)C(NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@@H](COC)[C@@H](N)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@@H](COC)[C@@H](NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@H](COC)[C@H](N)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)N[C@H]3CCc4nc(N5C[C@H](COC)[C@H](NC(=O)OC(C)(C)C)C5)ccc4C3)cnc21.CCn1ccc2cc(C(=O)O)cnc21.COCC1CN(c2ccc3c(n2)CC[C@H](N)C3)CC1NC(=O)OC(C)(C)C.COCC1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)CC1NC(=O)OC(C)(C)C.COC[C@@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1.
What is the InChIKey of N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is UYQKYFZLLLFJBQ-KAGFXCEUSA-N. The full InChI is InChI=1S/3C30H40N6O4.C28H38N4O5.2C25H32N6O2.C20H32N4O3.C18H17F3N2O5S.C11H22N2O3.C10H10N2O2/c3*1-6-35-12-11-20-13-21(15-31-27(20)35)28(37)32-23-8-9-24-19(14-23)7-10-26(33-24)36-16-22(18-39-5)25(17-36)34-29(38)40-30(2,3)4;1-28(2,3)37-27(34)31-24-16-32(15-21(24)18-35-4)25-13-10-20-14-22(11-12-23(20)30-25)29-26(33)36-17-19-8-6-5-7-9-19;2*1-3-30-9-8-17-10-18(12-27-24(17)30)25(32)28-20-5-6-22-16(11-20)4-7-23(29-22)31-13-19(15-33-2)21(26)14-31;1-20(2,3)27-19(25)23-17-11-24(10-14(17)12-26-4)18-8-5-13-9-15(21)6-7-16(13)22-18;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-11(2,3)16-10(14)13-9-6-12-5-8(9)7-15-4;1-2-12-4-3-7-5-8(10(13)14)6-11-9(7)12/h3*7,10-13,15,22-23,25H,6,8-9,14,16-18H2,1-5H3,(H,32,37)(H,34,38);5-10,13,21-22,24H,11-12,14-18H2,1-4H3,(H,29,33)(H,31,34);2*4,7-10,12,19-21H,3,5-6,11,13-15,26H2,1-2H3,(H,28,32);5,8,14-15,17H,6-7,9-12,21H2,1-4H3,(H,23,25);1-6,9,14H,7-8,10-11H2,(H,22,24);8-9,12H,5-7H2,1-4H3,(H,13,14);3-6H,2H2,1H3,(H,13,14)/t22?,23-,25?;22-,23+,25-;22-,23-,25-;21?,22-,24?;19-,20+,21-;19-,20-,21-;14?,15-,17?;14-;8-,9-;/m010010000./s1.
What are the key properties of N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 4281.26 g/mol, XLogP of 26.75, 54 rotatable bonds, 18 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;benzyl N-[(6S)-2-[3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-1-[(6S)-6-[(1-ethylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate;1-ethylpyrrolo[2,3-b]pyridine-5-carboxylic acid;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 161230164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).