12,15,15-trimethyl-N-(naphthalen-1-yl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide

• ChemBase ID: 198076
• Molecular Formular: C27H25N3O
• Molecular Mass: 407.5069
• Monoisotopic Mass: 407.19976244
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C)Nc1cccc2c1cccc2
• InChI: InChI=1S/C27H25N3O/c1-25(2)26(3)15-16-27(25,23-22(26)28-20-12-6-7-13-21(20)29-23)24(31)30-19-14-8-10-17-9-4-5-11-18(17)19/h4-14H,15-16H2,1-3H3,(H,30,31)
• InChIKey: UREGOTRMGKUSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,15,15-trimethyl-N-(naphthalen-1-yl)-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
• IUPAC Traditional name: 12,15,15-trimethyl-N-(naphthalen-1-yl)-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide

Database IDs

• PubChem SID: 164253986
• PubChem CID: 3696525

CALCULATED PROPERTIES

• Acid pKa: 12.928799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9914007
• LogD (pH = 7.4): 5.9914074
• Log P: 5.9914083
• Molar Refractivity: 121.3012 cm^3
• Polarizability: 49.587006 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds