(11S)-N-[2-(4-methoxyphenyl)ethyl]-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: 211602
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCc2ccc(cc2)OC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H25N3O3/c1-34-18-12-10-17(11-13-18)14-15-29-27(32)24-16-22-19-6-4-5-9-23(19)30-25(22)26-20-7-2-3-8-21(20)28(33)31(24)26/h2-13,24,26,30H,14-16H2,1H3,(H,29,32)/t24-,26?/m0/s1
• InChIKey: YXUMEURRJQTZLX-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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: 164267512
• PubChem CID: 16403958

CALCULATED PROPERTIES

• Acid pKa: 14.08958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8274934
• LogD (pH = 7.4): 3.8274934
• Log P: 3.8274934
• Molar Refractivity: 130.4204 cm^3
• Polarizability: 50.86745 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds