methyl 1-[3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanoyl]piperidine-4-carboxylate

• ChemBase ID: 221150
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1CCC(C(=O)OC)CC1)C2
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N4O4/c1-30-21(28)15-7-11-25(12-8-15)20(27)6-10-23-22(29)26-13-9-17-16-4-2-3-5-18(16)24-19(17)14-26/h2-5,15,24H,6-14H2,1H3,(H,23,29)
• InChIKey: YBVHULFPMQOEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanoyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanoyl)piperidine-4-carboxylate

Database IDs

• PubChem SID: 164277060
• PubChem CID: 42507273

CALCULATED PROPERTIES

• Acid pKa: 14.94609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66472906
• LogD (pH = 7.4): 0.6647293
• Log P: 0.66472936
• Molar Refractivity: 112.2695 cm^3
• Polarizability: 44.174416 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds