N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide

C26H26ClN3O2 — CID 46338464

IUPACN-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
SMILESCc1ccc(Cl)cc1N(C)C(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C26H26ClN3O2/c1-16-12-13-17(27)14-22(16)29(2)25(31)23-19-10-6-7-11-21(19)28-24-20(23)15-30(26(24)32)18-8-4-3-5-9-18/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3
InChIKeyJQZCARPNUYMSOK-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.76
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide

N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide (PubChem CID 46338464) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
PubChem CID46338464
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC NameN-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
SMILESCc1ccc(Cl)cc1N(C)C(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C26H26ClN3O2/c1-16-12-13-17(27)14-22(16)29(2)25(31)23-19-10-6-7-11-21(19)28-24-20(23)15-30(26(24)32)18-8-4-3-5-9-18/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3
InChIKeyJQZCARPNUYMSOK-UHFFFAOYSA-N
XLogP5.76
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide (CID 46338464) is N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide is Cc1ccc(Cl)cc1N(C)C(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The InChIKey is JQZCARPNUYMSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-16-12-13-17(27)14-22(16)29(2)25(31)23-19-10-6-7-11-21(19)28-24-20(23)15-30(26(24)32)18-8-4-3-5-9-18/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide is sourced from PubChem (CID 46338464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).