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

C32H35ClN8O2 — CID 134212349

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212349) has the molecular formula C32H35ClN8O2 and a molecular weight of 599.14 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212349
• Molecular Formula: C32H35ClN8O2
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.26
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(3-methyloxetan-3-yl)-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)COC4)NN3)cccc2c1=O
• InChI: InChI=1S/C32H35ClN8O2/c1-31(2,3)16-36-27-19(13-34)14-35-28-24(27)11-20(12-25(28)33)37-29(26-15-41(39-38-26)32(4)17-43-18-32)22-7-6-8-23-21(22)9-10-40(5)30(23)42/h6-12,14-15,29,37-39H,16-18H2,1-5H3,(H,35,36)/t29-/m0/s1
• InChIKey: NEFONSRPZFKINX-LJAQVGFWSA-N
• XLogP: 5.18
• TPSA: 119.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.14
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 134212349) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-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)COC4)NN3)cccc2c1=O.

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

The InChIKey is NEFONSRPZFKINX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35ClN8O2/c1-31(2,3)16-36-27-19(13-34)14-35-28-24(27)11-20(12-25(28)33)37-29(26-15-41(39-38-26)32(4)17-43-18-32)22-7-6-8-23-21(22)9-10-40(5)30(23)42/h6-12,14-15,29,37-39H,16-18H2,1-5H3,(H,35,36)/t29-/m0/s1.

What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 599.14 g/mol, XLogP of 5.18, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).