(1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C18H19N3O4 — CID 170170391

IUPAC(1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(N3C[C@@H]4C(C(=O)O)[C@@H]4C3)nc12
InChIInChI=1S/C18H19N3O4/c1-8-4-10(9(2)22)15-11(5-8)16(23)20(3)18(19-15)21-6-12-13(7-21)14(12)17(24)25/h4-5,12-14H,6-7H2,1-3H3,(H,24,25)/t12-,13+,14?
InChIKeyOHSFOQBMPMLXBL-PBWFPOADSA-N
MW341.37 g/mol
LogP1.21
Rot. Bonds3

About (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 170170391) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID170170391
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(N3C[C@@H]4C(C(=O)O)[C@@H]4C3)nc12
InChIInChI=1S/C18H19N3O4/c1-8-4-10(9(2)22)15-11(5-8)16(23)20(3)18(19-15)21-6-12-13(7-21)14(12)17(24)25/h4-5,12-14H,6-7H2,1-3H3,(H,24,25)/t12-,13+,14?
InChIKeyOHSFOQBMPMLXBL-PBWFPOADSA-N
XLogP1.21
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 170170391) is (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(=O)c1cc(C)cc2c(=O)n(C)c(N3C[C@@H]4C(C(=O)O)[C@@H]4C3)nc12.
What is the InChIKey of (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is OHSFOQBMPMLXBL-PBWFPOADSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-8-4-10(9(2)22)15-11(5-8)16(23)20(3)18(19-15)21-6-12-13(7-21)14(12)17(24)25/h4-5,12-14H,6-7H2,1-3H3,(H,24,25)/t12-,13+,14?.
What are the key properties of (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(8-acetyl-3,6-dimethyl-4-oxoquinazolin-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 170170391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).