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

C26H26ClN3O5S — CID 58329421

IUPAC3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(CS(C)(=O)=O)CC3)c12
InChIInChI=1S/C26H26ClN3O5S/c1-35-22-8-4-7-20-23(22)28-14-21-24(20)29(18-11-9-16(10-12-18)15-36(2,33)34)26(32)30(25(21)31)19-6-3-5-17(27)13-19/h3-8,13-14,16,18H,9-12,15H2,1-2H3
InChIKeyLTWZVVKVKAMGQS-UHFFFAOYSA-N
MW528.03 g/mol
LogP4.14
Rot. Bonds5

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

3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 58329421) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione
PubChem CID58329421
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC Name3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(CS(C)(=O)=O)CC3)c12
InChIInChI=1S/C26H26ClN3O5S/c1-35-22-8-4-7-20-23(22)28-14-21-24(20)29(18-11-9-16(10-12-18)15-36(2,33)34)26(32)30(25(21)31)19-6-3-5-17(27)13-19/h3-8,13-14,16,18H,9-12,15H2,1-2H3
InChIKeyLTWZVVKVKAMGQS-UHFFFAOYSA-N
XLogP4.14
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione with MolForge

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Related Compounds

3-(3-chlorophenyl)-1-cyclohexyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
CID 58329474
4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N,N-diethylpiperidine-1-sulfonamide
CID 90465604
3-(3-chlorophenyl)-1-(3,3-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
CID 154408571
1-cyclopentyl-7-methoxy-3-(3-methylphenyl)pyrimido[5,4-c]quinoline-2,4-dione
CID 58329436
7-methoxy-1-(4-methylcyclohexyl)-3-(3-methylphenyl)pyrimido[5,4-c]quinoline-2,4-dione
CID 58329378
4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]-N-propylpiperidine-1-carboxamide
CID 67250201
3-(2-chlorophenyl)-7-methoxy-1-(4-methylcyclohexyl)pyrimido[5,4-c]quinoline-2,4-dione
CID 58329438
1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
CID 58329469
1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione
CID 58329396
3-(3-chlorophenyl)-1-cyclopentyl-7-methoxy-2,4-dihydropyrimido[5,4-c]quinoline
CID 141367138
3-ethyl-7-methoxy-1-pentan-3-ylpyrimido[5,4-c]quinoline-2,4-dione
CID 58329382
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione (CID 58329421) is 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione is COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(CS(C)(=O)=O)CC3)c12.
What is the InChIKey of 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione?
The InChIKey is LTWZVVKVKAMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-35-22-8-4-7-20-23(22)28-14-21-24(20)29(18-11-9-16(10-12-18)15-36(2,33)34)26(32)30(25(21)31)19-6-3-5-17(27)13-19/h3-8,13-14,16,18H,9-12,15H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione?
3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 528.03 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-methoxy-1-[4-(methylsulfonylmethyl)cyclohexyl]pyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 58329421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).