methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate dihydrochloride

• ChemBase ID: 204350
• Molecular Formular: C21H28Cl2N2O2
• Molecular Mass: 411.36522
• Monoisotopic Mass: 410.15278351
• SMILES: C12=C(C[C@]3(C4[C@]1(c1c(N2)cccc1)CCN4CCC3)CC)C(=O)OC.Cl.Cl
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42C2[C@@](C1)(CC)CCCN2CC4)cccc3.Cl.Cl
• InChI: InChI=1S/C21H26N2O2.2ClH/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2;;/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3;2*1H/t19?,20-,21-;;/m0../s1
• InChIKey: GDWCRJXMYCWORN-ZLNOMFTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9-tetraene-10-carboxylate dihydrochloride
• IUPAC Traditional name: methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9-tetraene-10-carboxylate dihydrochloride

Database IDs

• PubChem SID: 164260260
• PubChem CID: 52993962

CALCULATED PROPERTIES

• Acid pKa: 14.075481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.678482
• LogD (pH = 7.4): 0.10477687
• Log P: 2.7938316
• Molar Refractivity: 100.2852 cm^3
• Polarizability: 38.221523 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Genuine Natural Compounds