(1R,11S,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbonitrile hydrochloride

• ChemBase ID: 188648
• Molecular Formular: C19H20ClN3
• Molecular Mass: 325.8352
• Monoisotopic Mass: 325.13457534
• SMILES: [C@]123C(=C([C@@H]4/C(=C/C)/CN([C@H]1C4)CC3)C#N)Nc1c2cccc1.Cl
• Canonical SMILES: C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C#N.Cl
• InChI: InChI=1S/C19H19N3.ClH/c1-2-12-11-22-8-7-19-15-5-3-4-6-16(15)21-18(19)14(10-20)13(12)9-17(19)22;/h2-6,13,17,21H,7-9,11H2,1H3;1H/b12-2+;/t13?,17-,19+;/m0./s1
• InChIKey: HWUAGNLUHBBVSO-DSLCYZOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carbonitrile hydrochloride
• IUPAC Traditional name: (1R,11S,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carbonitrile hydrochloride

Database IDs

• PubChem SID: 164244558
• PubChem CID: 52993617

CALCULATED PROPERTIES

• Acid pKa: 14.724098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5587856
• LogD (pH = 7.4): -0.14893055
• Log P: 1.7760437
• Molar Refractivity: 90.8179 cm^3
• Polarizability: 33.390305 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds