8-methoxy-3-[(E)-{[(1R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 188809
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(ncn(c1=O)/N=C/[C@H]1C(C=C(CC1C)C)C)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)/N=C/[C@@H]1C(C)CC(=CC1C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-7-13(2)17(14(3)8-12)10-23-25-11-22-19-16-9-15(27-4)5-6-18(16)24-20(19)21(25)26/h5-7,9-11,13-14,17,24H,8H2,1-4H3/b23-10+/t13?,14?,17-/m0/s1
• InChIKey: QTBQTTBAAXXJAQ-XOYCKNKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[(E)-{[(1R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-methoxy-3-[(E)-{[(1R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164244719
• PubChem CID: 16397193

CALCULATED PROPERTIES

• Acid pKa: 10.9074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2263384
• LogD (pH = 7.4): 3.2262335
• Log P: 3.2263522
• Molar Refractivity: 108.2 cm^3
• Polarizability: 40.88701 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds