(11S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-9-oxo-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: 211726
• Molecular Formular: C27H21N3O4
• Molecular Mass: 451.47334
• Monoisotopic Mass: 451.15320617
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2cc4c(OCO4)cc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H21N3O4/c31-26(28-13-15-9-10-22-23(11-15)34-14-33-22)21-12-19-16-5-3-4-8-20(16)29-24(19)25-17-6-1-2-7-18(17)27(32)30(21)25/h1-11,21,25,29H,12-14H2,(H,28,31)/t21-,25?/m0/s1
• InChIKey: SUHGKOAJSWFQHX-BWDMCYIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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
• IUPAC Traditional name: (11S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164267636
• PubChem CID: 16404036

CALCULATED PROPERTIES

• Acid pKa: 14.034084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.319737
• LogD (pH = 7.4): 3.319737
• Log P: 3.319737
• Molar Refractivity: 124.9691 cm^3
• Polarizability: 48.955345 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds