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

C20H19N3O4 — CID 146442491

IUPAC4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cccn2c(=O)c3ccccc3nc12
InChIInChI=1S/C20H19N3O4/c24-18(21-13-9-7-12(8-10-13)20(26)27)15-5-3-11-23-17(15)22-16-6-2-1-4-14(16)19(23)25/h1-6,11-13H,7-10H2,(H,21,24)(H,26,27)
InChIKeyJLPNKYPBOXNTLK-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.22
Rot. Bonds3

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

4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 146442491) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID146442491
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cccn2c(=O)c3ccccc3nc12
InChIInChI=1S/C20H19N3O4/c24-18(21-13-9-7-12(8-10-13)20(26)27)15-5-3-11-23-17(15)22-16-6-2-1-4-14(16)19(23)25/h1-6,11-13H,7-10H2,(H,21,24)(H,26,27)
InChIKeyJLPNKYPBOXNTLK-UHFFFAOYSA-N
XLogP2.22
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 146442491) is 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1cccn2c(=O)c3ccccc3nc12.
What is the InChIKey of 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is JLPNKYPBOXNTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-18(21-13-9-7-12(8-10-13)20(26)27)15-5-3-11-23-17(15)22-16-6-2-1-4-14(16)19(23)25/h1-6,11-13H,7-10H2,(H,21,24)(H,26,27).
What are the key properties of 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146442491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).