1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 210050
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1CCC(C(=O)O)CC1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O5/c30-22-18-6-2-4-8-20(18)27-25(34)29(22)21(13-16-14-26-19-7-3-1-5-17(16)19)23(31)28-11-9-15(10-12-28)24(32)33/h1-8,14-15,21,26H,9-13H2,(H,27,34)(H,32,33)/t21-/m0/s1
• InChIKey: ZTAYAEAYNUMWIK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164265960
• PubChem CID: 1789638

CALCULATED PROPERTIES

• Acid pKa: 3.9426591
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5713735
• LogD (pH = 7.4): -0.055094425
• Log P: 3.1359797
• Molar Refractivity: 124.9543 cm^3
• Polarizability: 47.848553 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds