4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile

C32H31N9 — CID 134196672

About 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134196672) has the molecular formula C32H31N9 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134196672
• Molecular Formula: C32H31N9
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.27
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](c3cn(C4(C)CC4)nn3)c3cccc4cnccc34)cc12
• InChI: InChI=1S/C32H31N9/c1-31(2,3)19-37-29-22(15-34)17-36-28-21(14-33)12-23(13-26(28)29)38-30(27-18-41(40-39-27)32(4)9-10-32)25-7-5-6-20-16-35-11-8-24(20)25/h5-8,11-13,16-18,30,38H,9-10,19H2,1-4H3,(H,36,37)/t30-/m0/s1
• InChIKey: BDVCMRHJQVNPNS-PMERELPUSA-N
• XLogP: 6.29
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (CID 134196672) is 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](c3cn(C4(C)CC4)nn3)c3cccc4cnccc34)cc12.

What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The InChIKey is BDVCMRHJQVNPNS-PMERELPUSA-N. The full InChI is InChI=1S/C32H31N9/c1-31(2,3)19-37-29-22(15-34)17-36-28-21(14-33)12-23(13-26(28)29)38-30(27-18-41(40-39-27)32(4)9-10-32)25-7-5-6-20-16-35-11-8-24(20)25/h5-8,11-13,16-18,30,38H,9-10,19H2,1-4H3,(H,36,37)/t30-/m0/s1.

What are the key properties of 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 541.66 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).