(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

• ChemBase ID: 305909
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C\C)/C3)C=O
• Canonical SMILES: C/C=C\1/CN2[C@@H]3C([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C=O
• InChI: InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17+,18+/m1/s1
• InChIKey: MHASSCPGKAMILD-JTZQFXNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
• IUPAC Traditional name: (1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
• Synonyms: Vellosimine

Database IDs

• CAS Number: 6874-98-2

CALCULATED PROPERTIES

• Acid pKa: 15.290052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8099473
• LogD (pH = 7.4): 2.4401307
• Log P: 2.4586322
• Molar Refractivity: 88.1798 cm^3
• Polarizability: 35.00724 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder