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

C16H19N3O3 — CID 167770434

IUPAC(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESCc1ncc2c(n1)CCC(C(=O)N[C@@H]1C[C@@]3(C(=O)O)C[C@@H]13)C2
InChIInChI=1S/C16H19N3O3/c1-8-17-7-10-4-9(2-3-12(10)18-8)14(20)19-13-6-16(15(21)22)5-11(13)16/h7,9,11,13H,2-6H2,1H3,(H,19,20)(H,21,22)/t9?,11-,13+,16-/m0/s1
InChIKeyOZESAQJFZKOSKF-JINPRRCSSA-N
MW301.35 g/mol
LogP0.87
Rot. Bonds3

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

(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid (PubChem CID 167770434) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(2-methyl-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-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
PubChem CID167770434
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESCc1ncc2c(n1)CCC(C(=O)N[C@@H]1C[C@@]3(C(=O)O)C[C@@H]13)C2
InChIInChI=1S/C16H19N3O3/c1-8-17-7-10-4-9(2-3-12(10)18-8)14(20)19-13-6-16(15(21)22)5-11(13)16/h7,9,11,13H,2-6H2,1H3,(H,19,20)(H,21,22)/t9?,11-,13+,16-/m0/s1
InChIKeyOZESAQJFZKOSKF-JINPRRCSSA-N
XLogP0.87
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4R)-3-[(2-methyl-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-Methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 70700329
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-Propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 66686629
2-(3-Methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 146250630
2-Ethyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 80503363
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-Butyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423277
2-(Methylamino)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423278

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(2-methyl-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-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid (CID 167770434) is (1S,3R,4R)-3-[(2-methyl-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-methyl-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-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid is Cc1ncc2c(n1)CCC(C(=O)N[C@@H]1C[C@@]3(C(=O)O)C[C@@H]13)C2.
What is the InChIKey of (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The InChIKey is OZESAQJFZKOSKF-JINPRRCSSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-8-17-7-10-4-9(2-3-12(10)18-8)14(20)19-13-6-16(15(21)22)5-11(13)16/h7,9,11,13H,2-6H2,1H3,(H,19,20)(H,21,22)/t9?,11-,13+,16-/m0/s1.
What are the key properties of (1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
(1S,3R,4R)-3-[(2-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 0.87, 3 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-methyl-5,6,7,8-tetrahydroquinazoline-6-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid is sourced from PubChem (CID 167770434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).