1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C23H31ClN2O4 — CID 73371624

IUPAC1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOC1CC2C(=O)N(C3CCCCC3)C(=O)N(Cc3cccc(Cl)c3)C2CC1OC
InChIInChI=1S/C23H31ClN2O4/c1-29-20-12-18-19(13-21(20)30-2)25(14-15-7-6-8-16(24)11-15)23(28)26(22(18)27)17-9-4-3-5-10-17/h6-8,11,17-21H,3-5,9-10,12-14H2,1-2H3
InChIKeyVUCSQYSQCUWYPL-UHFFFAOYSA-N
MW434.96 g/mol
LogP4.25
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 73371624) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID73371624
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOC1CC2C(=O)N(C3CCCCC3)C(=O)N(Cc3cccc(Cl)c3)C2CC1OC
InChIInChI=1S/C23H31ClN2O4/c1-29-20-12-18-19(13-21(20)30-2)25(14-15-7-6-8-16(24)11-15)23(28)26(22(18)27)17-9-4-3-5-10-17/h6-8,11,17-21H,3-5,9-10,12-14H2,1-2H3
InChIKeyVUCSQYSQCUWYPL-UHFFFAOYSA-N
XLogP4.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73374212
1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550310
1-[(3-chlorophenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812161
N-(3-chlorophenyl)-2-(6,7-dimethoxy-2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)acetamide
CID 73373238
(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
CID 50937013
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424289
(4aR,8aS)-6-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275514
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
1-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550277
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
(3S)-3-(3-chlorophenyl)-1-cyclohexylpyrrolidine-2,5-dione
CID 101349866
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 73371624) is 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is COC1CC2C(=O)N(C3CCCCC3)C(=O)N(Cc3cccc(Cl)c3)C2CC1OC.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is VUCSQYSQCUWYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-29-20-12-18-19(13-21(20)30-2)25(14-15-7-6-8-16(24)11-15)23(28)26(22(18)27)17-9-4-3-5-10-17/h6-8,11,17-21H,3-5,9-10,12-14H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 434.96 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 73371624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).