(1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid

C18H21N3O3 — CID 154869483

IUPAC(1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)C1CCc2nc(C3CC3)ncc2C1
InChIInChI=1S/C18H21N3O3/c22-16(21-14-7-18(17(23)24)6-12(14)18)10-3-4-13-11(5-10)8-19-15(20-13)9-1-2-9/h8-10,12,14H,1-7H2,(H,21,22)(H,23,24)/t10?,12-,14+,18-/m0/s1
InChIKeyABHGNKZYNILJNX-OIPJOFKMSA-N
MW327.38 g/mol
LogP1.44
Rot. Bonds4

About (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid

(1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid (PubChem CID 154869483) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
PubChem CID154869483
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)C1CCc2nc(C3CC3)ncc2C1
InChIInChI=1S/C18H21N3O3/c22-16(21-14-7-18(17(23)24)6-12(14)18)10-3-4-13-11(5-10)8-19-15(20-13)9-1-2-9/h8-10,12,14H,1-7H2,(H,21,22)(H,23,24)/t10?,12-,14+,18-/m0/s1
InChIKeyABHGNKZYNILJNX-OIPJOFKMSA-N
XLogP1.44
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid with MolForge

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Related Compounds

2-Cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 80503086
(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167770433
(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167919402
2-(2,2-Dimethylpropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423145
2-(2-Methylcyclopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423211
2-(3-Methylcyclopentyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423213
2-(Cyclopropylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423485
2-(3-Ethylcyclopentyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423623
2-(1-Methylcyclopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423628
2-Cyclobutyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423697
2-Cyclopentyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423766
2-(2-Amino-2-oxoethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423902

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid (CID 154869483) is (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid is O=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)C1CCc2nc(C3CC3)ncc2C1.
What is the InChIKey of (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The InChIKey is ABHGNKZYNILJNX-OIPJOFKMSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16(21-14-7-18(17(23)24)6-12(14)18)10-3-4-13-11(5-10)8-19-15(20-13)9-1-2-9/h8-10,12,14H,1-7H2,(H,21,22)(H,23,24)/t10?,12-,14+,18-/m0/s1.
What are the key properties of (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
(1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(2-cyclopropyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid is sourced from PubChem (CID 154869483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).