6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C32H33N9O — CID 166653817

IUPAC6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
SMILESC=CCCN1C=C([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)[nH]ccc23)NN1
InChIInChI=1S/C32H33N9O/c1-5-6-12-41-18-27(39-40-41)30(24-8-7-9-25-23(24)10-11-35-31(25)42)38-22-13-20(15-33)28-26(14-22)29(21(16-34)17-36-28)37-19-32(2,3)4/h5,7-11,13-14,17-18,30,38-40H,1,6,12,19H2,2-4H3,(H,35,42)(H,36,37)/t30-/m0/s1
InChIKeyHIBSWQMDLJQOKA-PMERELPUSA-N
MW559.68 g/mol
LogP5.17
Rot. Bonds9

About 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 166653817) has the molecular formula C32H33N9O and a molecular weight of 559.68 g/mol. Its IUPAC name is 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
PubChem CID166653817
Molecular FormulaC32H33N9O
Molecular Weight559.68 g/mol
Exact Mass559.28
IUPAC Name6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
SMILESC=CCCN1C=C([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)[nH]ccc23)NN1
InChIInChI=1S/C32H33N9O/c1-5-6-12-41-18-27(39-40-41)30(24-8-7-9-25-23(24)10-11-35-31(25)42)38-22-13-20(15-33)28-26(14-22)29(21(16-34)17-36-28)37-19-32(2,3)4/h5,7-11,13-14,17-18,30,38-40H,1,6,12,19H2,2-4H3,(H,35,42)(H,36,37)/t30-/m0/s1
InChIKeyHIBSWQMDLJQOKA-PMERELPUSA-N
XLogP5.17
TPSA144.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile with MolForge

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Related Compounds

6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]-N,N-dimethylnaphthalene-2-carboxamide
CID 146403410
Senexin C
CID 146403432
4-[2-[6-[4-(3-Aminopropyl)piperazine-1-carbonyl]naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
CID 157464173
N-(3-aminopropyl)-6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]-N-methylnaphthalene-2-carboxamide
CID 158172370
(S)-1-(4-(((3,8-dicyano-4-(neopentyl-amino)quinolin-6-yl)amino)(6-fluoro-2-methylpyridin-3-yl)methyl)-1H-1,2,3-triazol-1-yl)cyclobutane-1-carboxamide
CID 134212243
(S)-6-(((Ml-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(2-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)methyl)amino)-4-(neopentylamino)quinoline-3,8-dicarbonitrile
CID 134212413
(S)-6-(((2-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)(1-(1-methylcyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)q uin oline-3,8-dicarbonitrile
CID 157766357
(S)-6-(((1-(bicyclo[1.1.1]pentan-1-yl)-1H-1,2,3-triazol-4-yl)(2-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3,8-dicarbonitrile
CID 160726567
7-(3-Cyanophenyl)-4-(phenylamino)quinoline-3-carboxamide
CID 44444501
4-[4-[3-(4-Ethylpiperazin-1-yl)propylamino]anilino]-6-fluoroquinoline-3-carbohydrazide
CID 122193467
(S)-1-(4-(((3,8-dicyano-4-(neopentylamino)quinolin-6-yl)amino)(6-fluoro-2-methylpyridin-3-yl)methyl)-1H-1,2,3-triazol-1-yl)-N,N-dimethylcyclopropane-1-carboxamide
CID 124181459
(S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(2-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)methyl)amino)-4-((3,3,3-trifluoro-2,2-dimethylpropyl)amino)quinoline-3-carbonitrile
CID 124181551

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The IUPAC name of 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 166653817) is 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The canonical SMILES for 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is C=CCCN1C=C([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)[nH]ccc23)NN1.
What is the InChIKey of 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The InChIKey is HIBSWQMDLJQOKA-PMERELPUSA-N. The full InChI is InChI=1S/C32H33N9O/c1-5-6-12-41-18-27(39-40-41)30(24-8-7-9-25-23(24)10-11-35-31(25)42)38-22-13-20(15-33)28-26(14-22)29(21(16-34)17-36-28)37-19-32(2,3)4/h5,7-11,13-14,17-18,30,38-40H,1,6,12,19H2,2-4H3,(H,35,42)(H,36,37)/t30-/m0/s1.
What are the key properties of 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 559.68 g/mol, XLogP of 5.17, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-(3-but-3-enyl-1,2-dihydrotriazol-5-yl)-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 166653817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).