3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione

C25H24ClN3O3 — CID 58329438

IUPAC3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3ccccc3Cl)c(=O)n(C3CCC(C)CC3)c12
InChIInChI=1S/C25H24ClN3O3/c1-15-10-12-16(13-11-15)28-23-17-6-5-9-21(32-2)22(17)27-14-18(23)24(30)29(25(28)31)20-8-4-3-7-19(20)26/h3-9,14-16H,10-13H2,1-2H3
InChIKeyOIRXJBOZVQMRJB-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.11
Rot. Bonds3

About 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione

3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 58329438) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione
PubChem CID58329438
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3ccccc3Cl)c(=O)n(C3CCC(C)CC3)c12
InChIInChI=1S/C25H24ClN3O3/c1-15-10-12-16(13-11-15)28-23-17-6-5-9-21(32-2)22(17)27-14-18(23)24(30)29(25(28)31)20-8-4-3-7-19(20)26/h3-9,14-16H,10-13H2,1-2H3
InChIKeyOIRXJBOZVQMRJB-UHFFFAOYSA-N
XLogP5.11
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione (CID 58329438) is 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione is COc1cccc2c1ncc1c(=O)n(-c3ccccc3Cl)c(=O)n(C3CCC(C)CC3)c12.
What is the InChIKey of 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione?
The InChIKey is OIRXJBOZVQMRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-15-10-12-16(13-11-15)28-23-17-6-5-9-21(32-2)22(17)27-14-18(23)24(30)29(25(28)31)20-8-4-3-7-19(20)26/h3-9,14-16H,10-13H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione?
3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 449.94 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 58329438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).