6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile

C33H32F3N9O — CID 134213413

About 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile

6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile (PubChem CID 134213413) has the molecular formula C33H32F3N9O and a molecular weight of 627.68 g/mol. Its IUPAC name is 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134213413
• Molecular Formula: C33H32F3N9O
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.27
• IUPAC Name: 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
• SMILES: C=CCCN1C=C([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C(F)(F)F)c3c2)c2cccc3c(OC)nccc23)NN1
• InChI: InChI=1S/C33H32F3N9O/c1-5-6-12-45-18-27(43-44-45)30(24-8-7-9-25-23(24)10-11-39-31(25)46-4)42-22-13-20(15-37)28-26(14-22)29(21(16-38)17-40-28)41-19-32(2,3)33(34,35)36/h5,7-11,13-14,17-18,30,42-44H,1,6,12,19H2,2-4H3,(H,40,41)/t30-/m0/s1
• InChIKey: INYGILFJWJHQHR-PMERELPUSA-N
• XLogP: 6.43
• TPSA: 133.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
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)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile (CID 134213413) is 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile is C=CCCN1C=C([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C(F)(F)F)c3c2)c2cccc3c(OC)nccc23)NN1.

What is the InChIKey of 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?

The InChIKey is INYGILFJWJHQHR-PMERELPUSA-N. The full InChI is InChI=1S/C33H32F3N9O/c1-5-6-12-45-18-27(43-44-45)30(24-8-7-9-25-23(24)10-11-39-31(25)46-4)42-22-13-20(15-37)28-26(14-22)29(21(16-38)17-40-28)41-19-32(2,3)33(34,35)36/h5,7-11,13-14,17-18,30,42-44H,1,6,12,19H2,2-4H3,(H,40,41)/t30-/m0/s1.

What are the key properties of 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?

6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile has a molecular weight of 627.68 g/mol, XLogP of 6.43, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-methoxyisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134213413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).