N-[(3-methoxyphenyl)methyl]-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 216849
• Molecular Formular: C27H19N3O3
• Molecular Mass: 433.45806
• Monoisotopic Mass: 433.14264148
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1cc(OC)ccc1)cccc3
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C27H19N3O3/c1-33-17-8-6-7-16(13-17)15-28-26(31)22-14-21-18-9-4-5-12-23(18)30-25(21)24(29-22)19-10-2-3-11-20(19)27(30)32/h2-14H,15H2,1H3,(H,28,31)
• InChIKey: DCMCTYZPTBYHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164272759
• PubChem CID: 16407034

CALCULATED PROPERTIES

• Acid pKa: 15.036473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.133995
• LogD (pH = 7.4): 4.133995
• Log P: 4.133995
• Molar Refractivity: 124.6412 cm^3
• Polarizability: 51.13787 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds