6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one

C179H174F3N20O15S2+ — CID 158484047

IUPAC6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.Cc1cc2ccc(CC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2s1.Cc1ccc(-c2ccc(NC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2)o1.Cc1nsc2ccc(NC(=O)[C@H](Cc3ccccc3)N3CCc4cc(C[NH3+])ccc4C3=O)cc12.Cn1ccc(-c2ccc(CC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2)n1.NCc1ccc2c(c1)CCN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c3cnc(C4CC4)o3)cc1)C2=O.NCc1ccc2c(c1)CCN([C@@H](Cc1ccccc1)C(=O)Nc1ccc3ccccc3c1)C2=O
InChIInChI=1S/C31H30N4O3.C30H30N4O2.C30H29N3O3.C29H27N3O2.C29H28N2O2S.C27H26N4O2S.C3H3F3O/c32-18-21-6-13-26-24(16-21)14-15-35(31(26)37)27(17-20-4-2-1-3-5-20)29(36)34-25-11-9-22(10-12-25)28-19-33-30(38-28)23-7-8-23;1-33-15-14-27(32-33)24-10-7-22(8-11-24)19-29(35)28(18-21-5-3-2-4-6-21)34-16-13-25-17-23(20-31)9-12-26(25)30(34)36;1-20-7-14-28(36-20)23-9-11-25(12-10-23)32-29(34)27(18-21-5-3-2-4-6-21)33-16-15-24-17-22(19-31)8-13-26(24)30(33)35;30-19-21-10-13-26-24(16-21)14-15-32(29(26)34)27(17-20-6-2-1-3-7-20)28(33)31-25-12-11-22-8-4-5-9-23(22)18-25;1-19-13-24-9-7-21(17-28(24)34-19)16-27(32)26(15-20-5-3-2-4-6-20)31-12-11-23-14-22(18-30)8-10-25(23)29(31)33;1-17-23-15-21(8-10-25(23)34-30-17)29-26(32)24(14-18-5-3-2-4-6-18)31-12-11-20-13-19(16-28)7-9-22(20)27(31)33;1-2(7)3(4,5)6/h1-6,9-13,16,19,23,27H,7-8,14-15,17-18,32H2,(H,34,36);2-12,14-15,17,28H,13,16,18-20,31H2,1H3;2-14,17,27H,15-16,18-19,31H2,1H3,(H,32,34);1-13,16,18,27H,14-15,17,19,30H2,(H,31,33);2-10,13-14,17,26H,11-12,15-16,18,30H2,1H3;2-10,13,15,24H,11-12,14,16,28H2,1H3,(H,29,32);1H3/p+1/t27-;28-;2*27-;26-;24-;/m000000./s1
InChIKeyHHWHVPJDQJQFBH-BOPVBXKMSA-O
MW2966.61 g/mol
LogP28.22
Rot. Bonds42

About 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one

6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one (PubChem CID 158484047) has the molecular formula C179H174F3N20O15S2+ and a molecular weight of 2966.61 g/mol. Its IUPAC name is 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one
PubChem CID158484047
Molecular FormulaC179H174F3N20O15S2+
Molecular Weight2966.61 g/mol
Exact Mass2964.29
IUPAC Name6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.Cc1cc2ccc(CC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2s1.Cc1ccc(-c2ccc(NC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2)o1.Cc1nsc2ccc(NC(=O)[C@H](Cc3ccccc3)N3CCc4cc(C[NH3+])ccc4C3=O)cc12.Cn1ccc(-c2ccc(CC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2)n1.NCc1ccc2c(c1)CCN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c3cnc(C4CC4)o3)cc1)C2=O.NCc1ccc2c(c1)CCN([C@@H](Cc1ccccc1)C(=O)Nc1ccc3ccccc3c1)C2=O
InChIInChI=1S/C31H30N4O3.C30H30N4O2.C30H29N3O3.C29H27N3O2.C29H28N2O2S.C27H26N4O2S.C3H3F3O/c32-18-21-6-13-26-24(16-21)14-15-35(31(26)37)27(17-20-4-2-1-3-5-20)29(36)34-25-11-9-22(10-12-25)28-19-33-30(38-28)23-7-8-23;1-33-15-14-27(32-33)24-10-7-22(8-11-24)19-29(35)28(18-21-5-3-2-4-6-21)34-16-13-25-17-23(20-31)9-12-26(25)30(34)36;1-20-7-14-28(36-20)23-9-11-25(12-10-23)32-29(34)27(18-21-5-3-2-4-6-21)33-16-15-24-17-22(19-31)8-13-26(24)30(33)35;30-19-21-10-13-26-24(16-21)14-15-32(29(26)34)27(17-20-6-2-1-3-7-20)28(33)31-25-12-11-22-8-4-5-9-23(22)18-25;1-19-13-24-9-7-21(17-28(24)34-19)16-27(32)26(15-20-5-3-2-4-6-20)31-12-11-23-14-22(18-30)8-10-25(23)29(31)33;1-17-23-15-21(8-10-25(23)34-30-17)29-26(32)24(14-18-5-3-2-4-6-18)31-12-11-20-13-19(16-28)7-9-22(20)27(31)33;1-2(7)3(4,5)6/h1-6,9-13,16,19,23,27H,7-8,14-15,17-18,32H2,(H,34,36);2-12,14-15,17,28H,13,16,18-20,31H2,1H3;2-14,17,27H,15-16,18-19,31H2,1H3,(H,32,34);1-13,16,18,27H,14-15,17,19,30H2,(H,31,33);2-10,13-14,17,26H,11-12,15-16,18,30H2,1H3;2-10,13,15,24H,11-12,14,16,28H2,1H3,(H,29,32);1H3/p+1/t27-;28-;2*27-;26-;24-;/m000000./s1
InChIKeyHHWHVPJDQJQFBH-BOPVBXKMSA-O
XLogP28.22
TPSA517.09 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002966.61
LogP ≤ 528.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide;3-(4-fluorophenyl)-N-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide;1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]ethanone;N-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 160740966
CID 161151264
CID 161151264

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one?
The IUPAC name of 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one (CID 158484047) is 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one?
The canonical SMILES for 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.Cc1cc2ccc(CC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2s1.Cc1ccc(-c2ccc(NC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2)o1.Cc1nsc2ccc(NC(=O)[C@H](Cc3ccccc3)N3CCc4cc(C[NH3+])ccc4C3=O)cc12.Cn1ccc(-c2ccc(CC(=O)[C@H](Cc3ccccc3)N3CCc4cc(CN)ccc4C3=O)cc2)n1.NCc1ccc2c(c1)CCN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c3cnc(C4CC4)o3)cc1)C2=O.NCc1ccc2c(c1)CCN([C@@H](Cc1ccccc1)C(=O)Nc1ccc3ccccc3c1)C2=O.
What is the InChIKey of 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one?
The InChIKey is HHWHVPJDQJQFBH-BOPVBXKMSA-O. The full InChI is InChI=1S/C31H30N4O3.C30H30N4O2.C30H29N3O3.C29H27N3O2.C29H28N2O2S.C27H26N4O2S.C3H3F3O/c32-18-21-6-13-26-24(16-21)14-15-35(31(26)37)27(17-20-4-2-1-3-5-20)29(36)34-25-11-9-22(10-12-25)28-19-33-30(38-28)23-7-8-23;1-33-15-14-27(32-33)24-10-7-22(8-11-24)19-29(35)28(18-21-5-3-2-4-6-21)34-16-13-25-17-23(20-31)9-12-26(25)30(34)36;1-20-7-14-28(36-20)23-9-11-25(12-10-23)32-29(34)27(18-21-5-3-2-4-6-21)33-16-15-24-17-22(19-31)8-13-26(24)30(33)35;30-19-21-10-13-26-24(16-21)14-15-32(29(26)34)27(17-20-6-2-1-3-7-20)28(33)31-25-12-11-22-8-4-5-9-23(22)18-25;1-19-13-24-9-7-21(17-28(24)34-19)16-27(32)26(15-20-5-3-2-4-6-20)31-12-11-23-14-22(18-30)8-10-25(23)29(31)33;1-17-23-15-21(8-10-25(23)34-30-17)29-26(32)24(14-18-5-3-2-4-6-18)31-12-11-20-13-19(16-28)7-9-22(20)27(31)33;1-2(7)3(4,5)6/h1-6,9-13,16,19,23,27H,7-8,14-15,17-18,32H2,(H,34,36);2-12,14-15,17,28H,13,16,18-20,31H2,1H3;2-14,17,27H,15-16,18-19,31H2,1H3,(H,32,34);1-13,16,18,27H,14-15,17,19,30H2,(H,31,33);2-10,13-14,17,26H,11-12,15-16,18,30H2,1H3;2-10,13,15,24H,11-12,14,16,28H2,1H3,(H,29,32);1H3/p+1/t27-;28-;2*27-;26-;24-;/m000000./s1.
What are the key properties of 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one?
6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one has a molecular weight of 2966.61 g/mol, XLogP of 28.22, 42 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-[(2S)-4-(2-methyl-1-benzothiophen-6-yl)-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;6-(aminomethyl)-2-[(2S)-4-[4-(1-methylpyrazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3,4-dihydroisoquinolin-1-one;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[4-(5-methylfuran-2-yl)phenyl]-3-phenylpropanamide;(2S)-2-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-naphthalen-2-yl-3-phenylpropanamide;[2-[(2S)-1-[(3-methyl-1,2-benzothiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 158484047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).