1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one

C62H82ClN9O4S — CID 171105091

About 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one

1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one (PubChem CID 171105091) has the molecular formula C62H82ClN9O4S and a molecular weight of 1084.92 g/mol. Its IUPAC name is 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one.

Molecular Properties

• Compound Name: 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
• PubChem CID: 171105091
• Molecular Formula: C62H82ClN9O4S
• Molecular Weight: 1084.92 g/mol
• Exact Mass: 1083.59
• IUPAC Name: 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
• SMILES: CN1CCC(c2ccc3c(c2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1.Cc1ncsc1-c1ccc(C(CN2CCC(O)CC2)NC(=O)C2CCCN2C(=O)C(N/C=C(\N)C2CCCCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C36H54N6O3S.C26H28ClN3O/c1-24-32(46-23-39-24)27-14-12-26(13-15-27)30(22-41-19-16-28(43)17-20-41)40-34(44)31-11-8-18-42(31)35(45)33(36(2,3)4)38-21-29(37)25-9-6-5-7-10-25;1-29-14-10-17(11-15-29)18-8-9-19-22(16-18)30-21-7-5-6-20(27)23(21)24(31)28-25(30)26(19)12-3-2-4-13-26/h12-15,21,23,25,28,30-31,33,38,43H,5-11,16-20,22,37H2,1-4H3,(H,40,44);5-9,16-17H,2-4,10-15H2,1H3/b29-21-
• InChIKey: SMJWOZYSJNJXPB-BNUIAWPISA-N
• XLogP: 10.52
• TPSA: 161.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.92
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one?

The IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one (CID 171105091) is 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one.

What is the SMILES notation for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one?

The canonical SMILES for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one is CN1CCC(c2ccc3c(c2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1.Cc1ncsc1-c1ccc(C(CN2CCC(O)CC2)NC(=O)C2CCCN2C(=O)C(N/C=C(\N)C2CCCCC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one?

The InChIKey is SMJWOZYSJNJXPB-BNUIAWPISA-N. The full InChI is InChI=1S/C36H54N6O3S.C26H28ClN3O/c1-24-32(46-23-39-24)27-14-12-26(13-15-27)30(22-41-19-16-28(43)17-20-41)40-34(44)31-11-8-18-42(31)35(45)33(36(2,3)4)38-21-29(37)25-9-6-5-7-10-25;1-29-14-10-17(11-15-29)18-8-9-19-22(16-18)30-21-7-5-6-20(27)23(21)24(31)28-25(30)26(19)12-3-2-4-13-26/h12-15,21,23,25,28,30-31,33,38,43H,5-11,16-20,22,37H2,1-4H3,(H,40,44);5-9,16-17H,2-4,10-15H2,1H3/b29-21-;.

What are the key properties of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one?

1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one has a molecular weight of 1084.92 g/mol, XLogP of 10.52, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one is sourced from PubChem (CID 171105091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).