3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione

C22H24N2O5 — CID 166694948

IUPAC3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C22H24N2O5/c1-12-14(20(27)19-16(25)8-5-9-17(19)26)10-11-15-18(12)21(28)24(22(29)23(15)2)13-6-3-4-7-13/h10-11,13,27H,3-9H2,1-2H3
InChIKeyODLIEHTUKCSZGD-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.71
Rot. Bonds2

About 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione

3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione (PubChem CID 166694948) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione
PubChem CID166694948
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C22H24N2O5/c1-12-14(20(27)19-16(25)8-5-9-17(19)26)10-11-15-18(12)21(28)24(22(29)23(15)2)13-6-3-4-7-13/h10-11,13,27H,3-9H2,1-2H3
InChIKeyODLIEHTUKCSZGD-UHFFFAOYSA-N
XLogP2.71
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione with MolForge

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Related Compounds

3-(2,6-Dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 135747573
1,5-Dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 135747572
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
CID 155804190
1-Methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
CID 163321774
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
CID 163321775
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
CID 163321777
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
CID 163321778
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
CID 163321779
3-[(4-Fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 169488771
3-(4-Fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 172420240
4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione
CID 172420241
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propyl-quinazoline-2,4-dione
CID 147735355

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione?
The IUPAC name of 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione (CID 166694948) is 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione?
The canonical SMILES for 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1c(=O)n(C1CCCC1)c(=O)n2C.
What is the InChIKey of 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione?
The InChIKey is ODLIEHTUKCSZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-12-14(20(27)19-16(25)8-5-9-17(19)26)10-11-15-18(12)21(28)24(22(29)23(15)2)13-6-3-4-7-13/h10-11,13,27H,3-9H2,1-2H3.
What are the key properties of 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione?
3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione has a molecular weight of 396.44 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 166694948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).