(1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

C16H19N3O3 — CID 154867341

IUPAC(1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(C1CCc2ncncc2C1)N1CCC[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C16H19N3O3/c20-14(10-3-4-13-11(6-10)8-17-9-18-13)19-5-1-2-12-7-16(12,19)15(21)22/h8-10,12H,1-7H2,(H,21,22)/t10?,12-,16+/m1/s1
InChIKeyOKKOIQDNGTUVSA-WUCYQEPTSA-N
MW301.35 g/mol
LogP1.05
Rot. Bonds2

About (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

(1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 154867341) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID154867341
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(C1CCc2ncncc2C1)N1CCC[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C16H19N3O3/c20-14(10-3-4-13-11(6-10)8-17-9-18-13)19-5-1-2-12-7-16(12,19)15(21)22/h8-10,12H,1-7H2,(H,21,22)/t10?,12-,16+/m1/s1
InChIKeyOKKOIQDNGTUVSA-WUCYQEPTSA-N
XLogP1.05
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-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,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 154867341) is (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is O=C(C1CCc2ncncc2C1)N1CCC[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is OKKOIQDNGTUVSA-WUCYQEPTSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-14(10-3-4-13-11(6-10)8-17-9-18-13)19-5-1-2-12-7-16(12,19)15(21)22/h8-10,12H,1-7H2,(H,21,22)/t10?,12-,16+/m1/s1.
What are the key properties of (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
(1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2-(5,6,7,8-tetrahydroquinazoline-6-carbonyl)-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 154867341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).