(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate

C23H19N3O4 — CID 7132345

IUPAC(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C23H19N3O4/c1-14(25)19(12-24)22(27)13-30-23(28)18-11-21(15-6-4-3-5-7-15)26-20-9-8-16(29-2)10-17(18)20/h3-11,19,25H,13H2,1-2H3/b25-14+
InChIKeyHWPOHKMQGGQODH-AFUMVMLFSA-N
MW401.42 g/mol
LogP3.82
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate

(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate (PubChem CID 7132345) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
PubChem CID7132345
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C23H19N3O4/c1-14(25)19(12-24)22(27)13-30-23(28)18-11-21(15-6-4-3-5-7-15)26-20-9-8-16(29-2)10-17(18)20/h3-11,19,25H,13H2,1-2H3/b25-14+
InChIKeyHWPOHKMQGGQODH-AFUMVMLFSA-N
XLogP3.82
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7761509
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
CID 7839230
(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 7649696
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132339
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 6-methoxy-2-phenylquinoline-4-carboxylate
CID 25163697
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4220379
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 1217063
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 42980888

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate (CID 7132345) is (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(OC)cc12.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate?
The InChIKey is HWPOHKMQGGQODH-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14(25)19(12-24)22(27)13-30-23(28)18-11-21(15-6-4-3-5-7-15)26-20-9-8-16(29-2)10-17(18)20/h3-11,19,25H,13H2,1-2H3/b25-14+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate?
(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 7132345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).