8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile

C34H39ClN8O — CID 134212357

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCC(C)n1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C)CC4)NN3)cccc2c1=O
InChIInChI=1S/C34H39ClN8O/c1-20(2)42-13-10-23-24(8-7-9-25(23)32(42)44)31(28-18-43(41-40-28)34(6)11-12-34)39-22-14-26-29(38-19-33(3,4)5)21(16-36)17-37-30(26)27(35)15-22/h7-10,13-15,17-18,20,31,39-41H,11-12,19H2,1-6H3,(H,37,38)/t31-/m0/s1
InChIKeyWPHUXELXDVFQPQ-HKBQPEDESA-N
MW611.19 g/mol
LogP6.99
Rot. Bonds8

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212357) has the molecular formula C34H39ClN8O and a molecular weight of 611.19 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID134212357
Molecular FormulaC34H39ClN8O
Molecular Weight611.19 g/mol
Exact Mass610.29
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCC(C)n1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C)CC4)NN3)cccc2c1=O
InChIInChI=1S/C34H39ClN8O/c1-20(2)42-13-10-23-24(8-7-9-25(23)32(42)44)31(28-18-43(41-40-28)34(6)11-12-34)39-22-14-26-29(38-19-33(3,4)5)21(16-36)17-37-30(26)27(35)15-22/h7-10,13-15,17-18,20,31,39-41H,11-12,19H2,1-6H3,(H,37,38)/t31-/m0/s1
InChIKeyWPHUXELXDVFQPQ-HKBQPEDESA-N
XLogP6.99
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.19
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 134212357) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile is CC(C)n1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C)CC4)NN3)cccc2c1=O.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is WPHUXELXDVFQPQ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H39ClN8O/c1-20(2)42-13-10-23-24(8-7-9-25(23)32(42)44)31(28-18-43(41-40-28)34(6)11-12-34)39-22-14-26-29(38-19-33(3,4)5)21(16-36)17-37-30(26)27(35)15-22/h7-10,13-15,17-18,20,31,39-41H,11-12,19H2,1-6H3,(H,37,38)/t31-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 611.19 g/mol, XLogP of 6.99, 8 rotatable bonds, 4 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)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(1-oxo-2-propan-2-ylisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).