4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid

C21H18N4O4 — CID 146442494

IUPAC4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc2nc3c(C(=O)NC4CCC(C(=O)O)CC4)cccn3c(=O)c2c1
InChIInChI=1S/C21H18N4O4/c22-11-12-3-8-17-16(10-12)20(27)25-9-1-2-15(18(25)24-17)19(26)23-14-6-4-13(5-7-14)21(28)29/h1-3,8-10,13-14H,4-7H2,(H,23,26)(H,28,29)
InChIKeyRRBSPQFHJKHQEH-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.09
Rot. Bonds3

About 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 146442494) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID146442494
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc2nc3c(C(=O)NC4CCC(C(=O)O)CC4)cccn3c(=O)c2c1
InChIInChI=1S/C21H18N4O4/c22-11-12-3-8-17-16(10-12)20(27)25-9-1-2-15(18(25)24-17)19(26)23-14-6-4-13(5-7-14)21(28)29/h1-3,8-10,13-14H,4-7H2,(H,23,26)(H,28,29)
InChIKeyRRBSPQFHJKHQEH-UHFFFAOYSA-N
XLogP2.09
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 146442494) is 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid is N#Cc1ccc2nc3c(C(=O)NC4CCC(C(=O)O)CC4)cccn3c(=O)c2c1.
What is the InChIKey of 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is RRBSPQFHJKHQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c22-11-12-3-8-17-16(10-12)20(27)25-9-1-2-15(18(25)24-17)19(26)23-14-6-4-13(5-7-14)21(28)29/h1-3,8-10,13-14H,4-7H2,(H,23,26)(H,28,29).
What are the key properties of 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146442494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).