3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione

C24H22ClN3O3 — CID 58329474

IUPAC3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCCC3)c12
InChIInChI=1S/C24H22ClN3O3/c1-31-20-12-6-11-18-21(20)26-14-19-22(18)27(16-8-3-2-4-9-16)24(30)28(23(19)29)17-10-5-7-15(25)13-17/h5-7,10-14,16H,2-4,8-9H2,1H3
InChIKeyBOWZLOCTDYTWKK-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.87
Rot. Bonds3

About 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione

3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 58329474) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
PubChem CID58329474
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCCC3)c12
InChIInChI=1S/C24H22ClN3O3/c1-31-20-12-6-11-18-21(20)26-14-19-22(18)27(16-8-3-2-4-9-16)24(30)28(23(19)29)17-10-5-7-15(25)13-17/h5-7,10-14,16H,2-4,8-9H2,1H3
InChIKeyBOWZLOCTDYTWKK-UHFFFAOYSA-N
XLogP4.87
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.87
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-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (CID 58329474) is 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione is COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCCC3)c12.
What is the InChIKey of 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The InChIKey is BOWZLOCTDYTWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-31-20-12-6-11-18-21(20)26-14-19-22(18)27(16-8-3-2-4-9-16)24(30)28(23(19)29)17-10-5-7-15(25)13-17/h5-7,10-14,16H,2-4,8-9H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 435.91 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 58329474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).