8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C29H31Cl2N7O — CID 155314931

IUPAC8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCOc1c(C(Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccccc2Cl)nnn1C1(C)CC1
InChIInChI=1S/C29H31Cl2N7O/c1-28(2,3)16-34-23-17(14-32)15-33-24-20(23)12-18(13-22(24)31)35-25(19-8-6-7-9-21(19)30)26-27(39-5)38(37-36-26)29(4)10-11-29/h6-9,12-13,15,25,35H,10-11,16H2,1-5H3,(H,33,34)
InChIKeyXVGWLZRYSADQSS-UHFFFAOYSA-N
MW564.52 g/mol
LogP7.18
Rot. Bonds8

About 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 155314931) has the molecular formula C29H31Cl2N7O and a molecular weight of 564.52 g/mol. Its IUPAC name is 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID155314931
Molecular FormulaC29H31Cl2N7O
Molecular Weight564.52 g/mol
Exact Mass563.20
IUPAC Name8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCOc1c(C(Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccccc2Cl)nnn1C1(C)CC1
InChIInChI=1S/C29H31Cl2N7O/c1-28(2,3)16-34-23-17(14-32)15-33-24-20(23)12-18(13-22(24)31)35-25(19-8-6-7-9-21(19)30)26-27(39-5)38(37-36-26)29(4)10-11-29/h6-9,12-13,15,25,35H,10-11,16H2,1-5H3,(H,33,34)
InChIKeyXVGWLZRYSADQSS-UHFFFAOYSA-N
XLogP7.18
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]-5-fluorotriazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196186
N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide
CID 138677023
8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 140819725
8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 140819277
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196255
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197140
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196711
8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[3-[3-(hydroxymethyl)oxetan-3-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 140819536
8-chloro-6-[[deuterio-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196659
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196107
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196112
8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 155314931) is 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is COc1c(C(Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2ccccc2Cl)nnn1C1(C)CC1.
What is the InChIKey of 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is XVGWLZRYSADQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N7O/c1-28(2,3)16-34-23-17(14-32)15-33-24-20(23)12-18(13-22(24)31)35-25(19-8-6-7-9-21(19)30)26-27(39-5)38(37-36-26)29(4)10-11-29/h6-9,12-13,15,25,35H,10-11,16H2,1-5H3,(H,33,34).
What are the key properties of 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 564.52 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).