N-(pyridin-3-ylmethyl)-4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanamide

• ChemBase ID: 221001
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NCc1cnccc1)C2
• Canonical SMILES: O=C(NCc1cccnc1)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H25N5O2/c28-21(25-14-16-5-3-10-23-13-16)8-4-11-24-22(29)27-12-9-18-17-6-1-2-7-19(17)26-20(18)15-27/h1-3,5-7,10,13,26H,4,8-9,11-12,14-15H2,(H,24,29)(H,25,28)
• InChIKey: HASJOLKUJVRWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}butanamide

Database IDs

• PubChem SID: 164276911
• PubChem CID: 42507121

CALCULATED PROPERTIES

• Acid pKa: 14.760271
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.944971
• LogD (pH = 7.4): 1.0164967
• Log P: 1.0175104
• Molar Refractivity: 111.4325 cm^3
• Polarizability: 43.615387 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds