4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid

C24H25N3O4 — CID 146442509

IUPAC4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NC2CCC(C(=O)O)CC2)c2nc3ccc(C4CC4)cc3c(=O)n2c1
InChIInChI=1S/C24H25N3O4/c1-13-10-19(22(28)25-17-7-4-15(5-8-17)24(30)31)21-26-20-9-6-16(14-2-3-14)11-18(20)23(29)27(21)12-13/h6,9-12,14-15,17H,2-5,7-8H2,1H3,(H,25,28)(H,30,31)
InChIKeyJXACMAFOARTIMT-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.41
Rot. Bonds4

About 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 146442509) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID146442509
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NC2CCC(C(=O)O)CC2)c2nc3ccc(C4CC4)cc3c(=O)n2c1
InChIInChI=1S/C24H25N3O4/c1-13-10-19(22(28)25-17-7-4-15(5-8-17)24(30)31)21-26-20-9-6-16(14-2-3-14)11-18(20)23(29)27(21)12-13/h6,9-12,14-15,17H,2-5,7-8H2,1H3,(H,25,28)(H,30,31)
InChIKeyJXACMAFOARTIMT-UHFFFAOYSA-N
XLogP3.41
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.41
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-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 146442509) is 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid is Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)c2nc3ccc(C4CC4)cc3c(=O)n2c1.
What is the InChIKey of 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is JXACMAFOARTIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-13-10-19(22(28)25-17-7-4-15(5-8-17)24(30)31)21-26-20-9-6-16(14-2-3-14)11-18(20)23(29)27(21)12-13/h6,9-12,14-15,17H,2-5,7-8H2,1H3,(H,25,28)(H,30,31).
What are the key properties of 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146442509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).