(11S)-9-oxo-N-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: 211175
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O2/c1-2-11-23-21(26)18-12-16-13-7-5-6-10-17(13)24-19(16)20-14-8-3-4-9-15(14)22(27)25(18)20/h3-10,18,20,24H,2,11-12H2,1H3,(H,23,26)/t18-,20?/m0/s1
• InChIKey: KXHMNCKBXCICMY-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-9-oxo-N-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)-9-oxo-N-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

Database IDs

• PubChem SID: 164267085
• PubChem CID: 16403708

CALCULATED PROPERTIES

• Acid pKa: 14.097683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8513608
• LogD (pH = 7.4): 2.8513606
• Log P: 2.8513608
• Molar Refractivity: 103.8622 cm^3
• Polarizability: 40.594376 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds