[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C24H23ClN4O3 — CID 55730065

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc3nc(Cl)ccc3c2)n(C2CCCC2)c1C
InChIInChI=1S/C24H23ClN4O3/c1-14-15(2)29(18-5-3-4-6-18)23(19(14)12-26)28-22(30)13-32-24(31)17-7-9-20-16(11-17)8-10-21(25)27-20/h7-11,18H,3-6,13H2,1-2H3,(H,28,30)
InChIKeyVZMMUVGBXDAYMR-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.09
Rot. Bonds5

About [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55730065) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55730065
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc3nc(Cl)ccc3c2)n(C2CCCC2)c1C
InChIInChI=1S/C24H23ClN4O3/c1-14-15(2)29(18-5-3-4-6-18)23(19(14)12-26)28-22(30)13-32-24(31)17-7-9-20-16(11-17)8-10-21(25)27-20/h7-11,18H,3-6,13H2,1-2H3,(H,28,30)
InChIKeyVZMMUVGBXDAYMR-UHFFFAOYSA-N
XLogP5.09
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42478964
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730289
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 25311233
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 25314068
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 42490716
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16589348
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 16571455
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 42489367
2-(2-chloro-4-fluorophenoxy)-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24595026
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 42487913
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18230264
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 9380701

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55730065) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc3nc(Cl)ccc3c2)n(C2CCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is VZMMUVGBXDAYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-14-15(2)29(18-5-3-4-6-18)23(19(14)12-26)28-22(30)13-32-24(31)17-7-9-20-16(11-17)8-10-21(25)27-20/h7-11,18H,3-6,13H2,1-2H3,(H,28,30).
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 450.93 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).