1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide

C32H32ClN9O — CID 134196150

About 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide

1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide (PubChem CID 134196150) has the molecular formula C32H32ClN9O and a molecular weight of 594.12 g/mol. Its IUPAC name is 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide
• PubChem CID: 134196150
• Molecular Formula: C32H32ClN9O
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.24
• IUPAC Name: 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(N)=O)CCC4)nn3)c3cccc4cnccc34)cc12
• InChI: InChI=1S/C32H32ClN9O/c1-31(2,3)18-38-27-20(14-34)16-37-28-24(27)12-21(13-25(28)33)39-29(23-7-4-6-19-15-36-11-8-22(19)23)26-17-42(41-40-26)32(30(35)43)9-5-10-32/h4,6-8,11-13,15-17,29,39H,5,9-10,18H2,1-3H3,(H2,35,43)(H,37,38)/t29-/m0/s1
• InChIKey: USXKJSLBIGWHRX-LJAQVGFWSA-N
• XLogP: 5.92
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide?

The IUPAC name of 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide (CID 134196150) is 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](c3cn(C4(C(N)=O)CCC4)nn3)c3cccc4cnccc34)cc12.

What is the InChIKey of 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide?

The InChIKey is USXKJSLBIGWHRX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32ClN9O/c1-31(2,3)18-38-27-20(14-34)16-37-28-24(27)12-21(13-25(28)33)39-29(23-7-4-6-19-15-36-11-8-22(19)23)26-17-42(41-40-26)32(30(35)43)9-5-10-32/h4,6-8,11-13,15-17,29,39H,5,9-10,18H2,1-3H3,(H2,35,43)(H,37,38)/t29-/m0/s1.

What are the key properties of 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide?

1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide has a molecular weight of 594.12 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134196150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).