5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C20H20ClN3O3 — CID 135668731

IUPAC5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(C3CCCC3)c2O)cc1Cl
InChIInChI=1S/C20H20ClN3O3/c1-12-15(10-22)19(25)24(14-5-3-4-6-14)20(26)16(12)11-23-13-7-8-18(27-2)17(21)9-13/h7-9,11,14,26H,3-6H2,1-2H3/b23-11+
InChIKeyMSVBYQXNVGIWIU-FOKLQQMPSA-N
MW385.85 g/mol
LogP4.26
Rot. Bonds4

About 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135668731) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135668731
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(C3CCCC3)c2O)cc1Cl
InChIInChI=1S/C20H20ClN3O3/c1-12-15(10-22)19(25)24(14-5-3-4-6-14)20(26)16(12)11-23-13-7-8-18(27-2)17(21)9-13/h7-9,11,14,26H,3-6H2,1-2H3/b23-11+
InChIKeyMSVBYQXNVGIWIU-FOKLQQMPSA-N
XLogP4.26
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135668731) is 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is COc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(C3CCCC3)c2O)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is MSVBYQXNVGIWIU-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-12-15(10-22)19(25)24(14-5-3-4-6-14)20(26)16(12)11-23-13-7-8-18(27-2)17(21)9-13/h7-9,11,14,26H,3-6H2,1-2H3/b23-11+.
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 385.85 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).