N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

• ChemBase ID: 125644
• Molecular Formular: C27H38N6O2
• Molecular Mass: 478.62962
• Monoisotopic Mass: 478.30562449
• SMILES: O=c1[nH]c2cccnc2n(c2c1cccc2)C(=O)NCCN1CCCCC1CN(CCC)CCC
• Canonical SMILES: CCCN(CC1CCCCN1CCNC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CCC
• InChI: InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
• InChIKey: MZDYABXXPZNUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
• IUPAC Traditional name: N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
• Synonyms: AFDX-384

Database IDs

• CAS Number: 118290-27-0
• PubChem SID: 162219994
• PubChem CID: 119357
• Chemspider ID: 26233613
• Wikipedia Title: AFDX-384

CALCULATED PROPERTIES

• Acid pKa: 9.46698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23088312
• LogD (pH = 7.4): 0.93464583
• Log P: 2.7375653
• Molar Refractivity: 141.4156 cm^3
• Polarizability: 53.575516 Å^3
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true