2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile

• ChemBase ID: 6196
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: N[C@H]1CN(CCC1)c1n(Cc2ccccc2C#N)c(=O)c2c(n1)cccc2
• Canonical SMILES: N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)N
• InChI: InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
• InChIKey: OYNURZXTLNNKAP-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3-yl}methyl)benzonitrile
• Synonyms: 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE

Database IDs

• PubChem SID: 99445059; 160969621
• PubChem CID: 23647311

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57162654
• LogD (pH = 7.4): 1.5378115
• Log P: 2.509473
• Molar Refractivity: 106.6499 cm^3
• Polarizability: 39.381626 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -3.67
• Solubility (Water): 7.72e-02 g/l

DETAILS

DrugBank - DB08588

Drug information: experimental