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

C33H37ClN8O — CID 134212356

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212356) has the molecular formula C33H37ClN8O and a molecular weight of 597.17 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212356
• Molecular Formula: C33H37ClN8O
• Molecular Weight: 597.17 g/mol
• Exact Mass: 596.28
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: CCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C)CC4)NN3)cccc2c1=O
• InChI: InChI=1S/C33H37ClN8O/c1-6-41-13-10-22-23(8-7-9-24(22)31(41)43)30(27-18-42(40-39-27)33(5)11-12-33)38-21-14-25-28(37-19-32(2,3)4)20(16-35)17-36-29(25)26(34)15-21/h7-10,13-15,17-18,30,38-40H,6,11-12,19H2,1-5H3,(H,36,37)/t30-/m0/s1
• InChIKey: XOCFFHXUXXXSOO-PMERELPUSA-N
• XLogP: 6.42
• TPSA: 110.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.17
LogP ≤ 5	6.42
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)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212356) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is CCn1ccc2c([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)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is XOCFFHXUXXXSOO-PMERELPUSA-N. The full InChI is InChI=1S/C33H37ClN8O/c1-6-41-13-10-22-23(8-7-9-24(22)31(41)43)30(27-18-42(40-39-27)33(5)11-12-33)38-21-14-25-28(37-19-32(2,3)4)20(16-35)17-36-29(25)26(34)15-21/h7-10,13-15,17-18,30,38-40H,6,11-12,19H2,1-5H3,(H,36,37)/t30-/m0/s1.

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 597.17 g/mol, XLogP of 6.42, 8 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)-(2-ethyl-1-oxoisoquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).