8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile

C32H35ClN8O — CID 134212359

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212359) has the molecular formula C32H35ClN8O and a molecular weight of 583.14 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212359
• Molecular Formula: C32H35ClN8O
• Molecular Weight: 583.14 g/mol
• Exact Mass: 582.26
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C)CC4)NN3)cccc2c1=O
• InChI: InChI=1S/C32H35ClN8O/c1-31(2,3)18-36-27-19(15-34)16-35-28-24(27)13-20(14-25(28)33)37-29(26-17-41(39-38-26)32(4)10-11-32)22-7-6-8-23-21(22)9-12-40(5)30(23)42/h6-9,12-14,16-17,29,37-39H,10-11,18H2,1-5H3,(H,35,36)/t29-/m0/s1
• InChIKey: BKYVAUFPOXVVHK-LJAQVGFWSA-N
• XLogP: 5.94
• TPSA: 110.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.14
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 134212359) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile is Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C)CC4)NN3)cccc2c1=O.

What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is BKYVAUFPOXVVHK-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35ClN8O/c1-31(2,3)18-36-27-19(15-34)16-35-28-24(27)13-20(14-25(28)33)37-29(26-17-41(39-38-26)32(4)10-11-32)22-7-6-8-23-21(22)9-12-40(5)30(23)42/h6-9,12-14,16-17,29,37-39H,10-11,18H2,1-5H3,(H,35,36)/t29-/m0/s1.

What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 583.14 g/mol, XLogP of 5.94, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).