3-[(E)-({6,6-dimethylbicyclo[3.1.1]hept-2-en-3-yl}methylidene)amino]-2-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 192478
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c12c(nc(n(c1=O)/N=C/C1=CC3C(C(C3)C1)(C)C)C)c1c([nH]2)cccc1
• Canonical SMILES: Cc1nc2c3ccccc3[nH]c2c(=O)n1/N=C/C1=CC2CC(C1)C2(C)C
• InChI: InChI=1S/C21H22N4O/c1-12-23-18-16-6-4-5-7-17(16)24-19(18)20(26)25(12)22-11-13-8-14-10-15(9-13)21(14,2)3/h4-8,11,14-15,24H,9-10H2,1-3H3/b22-11+
• InChIKey: XCDLXQVGAYUAQQ-SSDVNMTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-({6,6-dimethylbicyclo[3.1.1]hept-2-en-3-yl}methylidene)amino]-2-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[(E)-({6,6-dimethylbicyclo[3.1.1]hept-2-en-3-yl}methylidene)amino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164248388
• PubChem CID: 9659427

CALCULATED PROPERTIES

• Acid pKa: 10.604754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0804205
• LogD (pH = 7.4): 3.080204
• Log P: 3.080442
• Molar Refractivity: 104.3251 cm^3
• Polarizability: 39.493004 Å^3
• Polar Surface Area: 60.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds