6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C33H33N9O — CID 134213390

About 6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 134213390) has the molecular formula C33H33N9O and a molecular weight of 571.69 g/mol. Its IUPAC name is 6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• PubChem CID: 134213390
• Molecular Formula: C33H33N9O
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.28
• IUPAC Name: 6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• SMILES: C=CCCn1cc([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)n(C)ccc23)nn1
• InChI: InChI=1S/C33H33N9O/c1-6-7-12-42-19-28(39-40-42)31(25-9-8-10-26-24(25)11-13-41(5)32(26)43)38-23-14-21(16-34)29-27(15-23)30(22(17-35)18-36-29)37-20-33(2,3)4/h6,8-11,13-15,18-19,31,38H,1,7,12,20H2,2-5H3,(H,36,37)/t31-/m0/s1
• InChIKey: SMGKRUZGXIWOJO-HKBQPEDESA-N
• XLogP: 5.66
• TPSA: 137.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 134213390) is 6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

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

The canonical SMILES for 6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is C=CCCn1cc([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)n(C)ccc23)nn1.

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

The InChIKey is SMGKRUZGXIWOJO-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33N9O/c1-6-7-12-42-19-28(39-40-42)31(25-9-8-10-26-24(25)11-13-41(5)32(26)43)38-23-14-21(16-34)29-27(15-23)30(22(17-35)18-36-29)37-20-33(2,3)4/h6,8-11,13-15,18-19,31,38H,1,7,12,20H2,2-5H3,(H,36,37)/t31-/m0/s1.

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

6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 571.69 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-(1-but-3-enyltriazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134213390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).