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

C29H29ClN8O — CID 134196711

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCn1cc([C@@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)n(C)ccc23)nn1
InChIInChI=1S/C29H29ClN8O/c1-29(2,3)16-33-25-17(13-31)14-32-26-22(25)11-18(12-23(26)30)34-27(24-15-38(5)36-35-24)20-7-6-8-21-19(20)9-10-37(4)28(21)39/h6-12,14-15,27,34H,16H2,1-5H3,(H,32,33)/t27-/m0/s1
InChIKeyNFKJPJMUECIDHL-MHZLTWQESA-N
MW541.06 g/mol
LogP5.40
Rot. Bonds6

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196711) has the molecular formula C29H29ClN8O and a molecular weight of 541.06 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID134196711
Molecular FormulaC29H29ClN8O
Molecular Weight541.06 g/mol
Exact Mass540.22
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCn1cc([C@@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)n(C)ccc23)nn1
InChIInChI=1S/C29H29ClN8O/c1-29(2,3)16-33-25-17(13-31)14-32-26-22(25)11-18(12-23(26)30)34-27(24-15-38(5)36-35-24)20-7-6-8-21-19(20)9-10-37(4)28(21)39/h6-12,14-15,27,34H,16H2,1-5H3,(H,32,33)/t27-/m0/s1
InChIKeyNFKJPJMUECIDHL-MHZLTWQESA-N
XLogP5.40
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 134197117
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
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)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
CID 134212349
[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl] N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
CID 163282038
8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile
CID 158378930
8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197329
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]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196112
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196105
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196164
N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide
CID 138677023

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 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) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is Cn1cc([C@@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)n(C)ccc23)nn1.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is NFKJPJMUECIDHL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29ClN8O/c1-29(2,3)16-33-25-17(13-31)14-32-26-22(25)11-18(12-23(26)30)34-27(24-15-38(5)36-35-24)20-7-6-8-21-19(20)9-10-37(4)28(21)39/h6-12,14-15,27,34H,16H2,1-5H3,(H,32,33)/t27-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 541.06 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).