(11S)-9-oxo-N-[3-(propan-2-yloxy)propyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 212962
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCCOC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(OCCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C25H27N3O3/c1-15(2)31-13-7-12-26-24(29)21-14-19-16-8-5-6-11-20(16)27-22(19)23-17-9-3-4-10-18(17)25(30)28(21)23/h3-6,8-11,15,21,23,27H,7,12-14H2,1-2H3,(H,26,29)/t21-,23?/m0/s1
• InChIKey: ZMNIROINESASHX-BBQAJUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-9-oxo-N-[3-(propan-2-yloxy)propyl]-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-N-(3-isopropoxypropyl)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164268872
• PubChem CID: 16404774

CALCULATED PROPERTIES

• Acid pKa: 14.099658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7583976
• LogD (pH = 7.4): 2.7583976
• Log P: 2.7583976
• Molar Refractivity: 119.6659 cm^3
• Polarizability: 46.805424 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds