(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

C168H170N24O23 — CID 159516864

IUPAC(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCCc1cc2ccc1[C@@H](C)COC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)CC(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.CCc1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3cc[nH]c(=O)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3c(C)noc3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3ccnn3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cnn(C)c3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C35H35N5O5.2C34H34N6O4.C33H33N3O6.C32H34N4O4/c1-19-14-24-7-10-28(19)20(2)18-44-35(43)38-26-9-11-29(31-21(3)39-45-22(31)4)25(15-26)17-40(5)34(42)32(24)37-27-8-6-23-12-13-36-33(41)30(23)16-27;1-20-15-23-6-9-27(20)21(2)19-44-34(43)38-25-8-10-28(30-12-14-36-40(30)4)24(16-25)18-39(3)33(42)31(23)37-26-7-5-22-11-13-35-32(41)29(22)17-26;1-20-13-23-6-9-28(20)21(2)19-44-34(43)38-26-8-10-29(25-16-36-40(4)18-25)24(14-26)17-39(3)33(42)31(23)37-27-7-5-22-11-12-35-32(41)30(22)15-27;1-3-20-13-23-8-10-27(20)19(2)18-42-33(41)36-25-6-4-5-22(14-25)24(16-30(38)39)15-29(37)31(23)35-26-9-7-21-11-12-34-32(40)28(21)17-26;1-5-21-6-9-25-15-24(21)17-36(4)31(38)29(34-26-10-7-22-12-13-33-30(37)28(22)16-26)23-8-11-27(19(2)14-23)20(3)18-40-32(39)35-25/h6-16,20,32,37H,17-18H2,1-5H3,(H,36,41)(H,38,43);5-17,21,31,37H,18-19H2,1-4H3,(H,35,41)(H,38,43);5-16,18,21,31,37H,17,19H2,1-4H3,(H,35,41)(H,38,43);4-14,17,19,24,31,35H,3,15-16,18H2,1-2H3,(H,34,40)(H,36,41)(H,38,39);6-16,20,29,34H,5,17-18H2,1-4H3,(H,33,37)(H,35,39)/t20-,32+;2*21-,31+;19-,24+,31+;20-,29+/m00000/s1
InChIKeyMBHQNXZGLNXTEK-WANJSXILSA-N
MW2893.35 g/mol
LogP30.02
Rot. Bonds17

About (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (PubChem CID 159516864) has the molecular formula C168H170N24O23 and a molecular weight of 2893.35 g/mol. Its IUPAC name is (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
PubChem CID159516864
Molecular FormulaC168H170N24O23
Molecular Weight2893.35 g/mol
Exact Mass2891.29
IUPAC Name(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCCc1cc2ccc1[C@@H](C)COC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)CC(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.CCc1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3cc[nH]c(=O)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3c(C)noc3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3ccnn3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cnn(C)c3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C35H35N5O5.2C34H34N6O4.C33H33N3O6.C32H34N4O4/c1-19-14-24-7-10-28(19)20(2)18-44-35(43)38-26-9-11-29(31-21(3)39-45-22(31)4)25(15-26)17-40(5)34(42)32(24)37-27-8-6-23-12-13-36-33(41)30(23)16-27;1-20-15-23-6-9-27(20)21(2)19-44-34(43)38-25-8-10-28(30-12-14-36-40(30)4)24(16-25)18-39(3)33(42)31(23)37-26-7-5-22-11-13-35-32(41)29(22)17-26;1-20-13-23-6-9-28(20)21(2)19-44-34(43)38-26-8-10-29(25-16-36-40(4)18-25)24(14-26)17-39(3)33(42)31(23)37-27-7-5-22-11-12-35-32(41)30(22)15-27;1-3-20-13-23-8-10-27(20)19(2)18-42-33(41)36-25-6-4-5-22(14-25)24(16-30(38)39)15-29(37)31(23)35-26-9-7-21-11-12-34-32(40)28(21)17-26;1-5-21-6-9-25-15-24(21)17-36(4)31(38)29(34-26-10-7-22-12-13-33-30(37)28(22)16-26)23-8-11-27(19(2)14-23)20(3)18-40-32(39)35-25/h6-16,20,32,37H,17-18H2,1-5H3,(H,36,41)(H,38,43);5-17,21,31,37H,18-19H2,1-4H3,(H,35,41)(H,38,43);5-16,18,21,31,37H,17,19H2,1-4H3,(H,35,41)(H,38,43);4-14,17,19,24,31,35H,3,15-16,18H2,1-2H3,(H,34,40)(H,36,41)(H,38,39);6-16,20,29,34H,5,17-18H2,1-4H3,(H,33,37)(H,35,39)/t20-,32+;2*21-,31+;19-,24+,31+;20-,29+/m00000/s1
InChIKeyMBHQNXZGLNXTEK-WANJSXILSA-N
XLogP30.02
TPSA613.38 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002893.35
LogP ≤ 530.02
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;1-tert-butyl-4-phenylpyrazole;5-butyl-2-propan-2-yl-3H-isoindol-1-one;2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;3-methoxy-1-propan-2-yl-2H-pyrrol-5-one;3-(2-methylphenyl)-N-propan-2-ylpropanamide;3-(3-methylphenyl)-N-propan-2-ylpropanamide;3-(4-methylphenyl)-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;3-methyl-5-propan-2-yl-1,2-oxazole;2-phenyl-N-propan-2-ylacetamide;3-phenyl-N-propan-2-ylpropanamide;N-propan-2-ylbenzamide
CID 157934674
tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;1-tert-butyl-4-phenylpyrazole;5-butyl-2-propan-2-yl-3H-isoindol-1-one;2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;3-(2-methylphenyl)-N-propan-2-ylpropanamide;3-(3-methylphenyl)-N-propan-2-ylpropanamide;3-(4-methylphenyl)-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;2-phenyl-N-propan-2-ylacetamide;3-phenyl-N-propan-2-ylpropanamide;N-propan-2-ylbenzamide
CID 158957622
tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;bis(1-tert-butyl-4-phenylpyrazole);2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;3-(2-methylphenyl)-N-propan-2-ylpropanamide;3-(3-methylphenyl)-N-propan-2-ylpropanamide;3-(4-methylphenyl)-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;2-phenyl-N-propan-2-ylacetamide;3-phenyl-N-propan-2-ylpropanamide;N-propan-2-ylbenzamide
CID 161435596
tert-butyl N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate;tert-butyl N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate;bis(1-tert-butyl-4-phenylpyrazole);5-butyl-2-propan-2-yl-3H-isoindol-1-one;2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;3-(2-methylphenyl)-N-propan-2-ylpropanamide;3-(3-methylphenyl)-N-propan-2-ylpropanamide;3-(4-methylphenyl)-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;3-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-1-propan-2-yl-2H-pyrrol-5-one;2-phenyl-N-propan-2-ylacetamide;3-phenyl-N-propan-2-ylpropanamide;N-propan-2-ylbenzamide
CID 162057175

Frequently Asked Questions

What is the IUPAC name of (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The IUPAC name of (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (CID 159516864) is (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.
What is the SMILES notation for (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The canonical SMILES for (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is CCc1cc2ccc1[C@@H](C)COC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)CC(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.CCc1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3cc[nH]c(=O)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3c(C)noc3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3ccnn3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cnn(C)c3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The InChIKey is MBHQNXZGLNXTEK-WANJSXILSA-N. The full InChI is InChI=1S/C35H35N5O5.2C34H34N6O4.C33H33N3O6.C32H34N4O4/c1-19-14-24-7-10-28(19)20(2)18-44-35(43)38-26-9-11-29(31-21(3)39-45-22(31)4)25(15-26)17-40(5)34(42)32(24)37-27-8-6-23-12-13-36-33(41)30(23)16-27;1-20-15-23-6-9-27(20)21(2)19-44-34(43)38-25-8-10-28(30-12-14-36-40(30)4)24(16-25)18-39(3)33(42)31(23)37-26-7-5-22-11-13-35-32(41)29(22)17-26;1-20-13-23-6-9-28(20)21(2)19-44-34(43)38-26-8-10-29(25-16-36-40(4)18-25)24(14-26)17-39(3)33(42)31(23)37-27-7-5-22-11-12-35-32(41)30(22)15-27;1-3-20-13-23-8-10-27(20)19(2)18-42-33(41)36-25-6-4-5-22(14-25)24(16-30(38)39)15-29(37)31(23)35-26-9-7-21-11-12-34-32(40)28(21)17-26;1-5-21-6-9-25-15-24(21)17-36(4)31(38)29(34-26-10-7-22-12-13-33-30(37)28(22)16-26)23-8-11-27(19(2)14-23)20(3)18-40-32(39)35-25/h6-16,20,32,37H,17-18H2,1-5H3,(H,36,41)(H,38,43);5-17,21,31,37H,18-19H2,1-4H3,(H,35,41)(H,38,43);5-16,18,21,31,37H,17,19H2,1-4H3,(H,35,41)(H,38,43);4-14,17,19,24,31,35H,3,15-16,18H2,1-2H3,(H,34,40)(H,36,41)(H,38,39);6-16,20,29,34H,5,17-18H2,1-4H3,(H,33,37)(H,35,39)/t20-,32+;2*21-,31+;19-,24+,31+;20-,29+/m00000/s1.
What are the key properties of (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione has a molecular weight of 2893.35 g/mol, XLogP of 30.02, 17 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2-[(2R,5R,15R)-17-ethyl-15-methyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-11-azatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;(2R,15R)-7-ethyl-4,15,17-trimethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(1-methylpyrazol-4-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;(2R,15R)-4,15,17-trimethyl-7-(2-methylpyrazol-3-yl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is sourced from PubChem (CID 159516864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).