methyl (1S,15R,17R,18S)-17-[2-(methylamino)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

• ChemBase ID: 125183
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: CNCC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCc1c3[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: CNCC[C@H]1C[C@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2
• InChI: InChI=1S/C22H29N3O2/c1-23-9-7-15-11-14-12-22(21(26)27-2)19-17(8-10-25(13-14)20(15)22)16-5-3-4-6-18(16)24-19/h3-6,14-15,20,23-24H,7-13H2,1-2H3/t14-,15+,20+,22-/m1/s1
• InChIKey: YKMOJVPLIUXEIP-SVBQBFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,15R,17R,18S)-17-[2-(methylamino)ethyl]-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• IUPAC Traditional name: 18-methylaminocoronaridine
• Synonyms: 18-Methylaminocoronaridine

Database IDs

• PubChem SID: 162219533
• PubChem CID: 71308131; 44325016
• Chemspider ID: 24721797
• Wikipedia Title: 18-Methylaminocoronaridine

CALCULATED PROPERTIES

• Acid pKa: 16.3786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7057154
• LogD (pH = 7.4): -1.5989467
• Log P: 2.4078887
• Molar Refractivity: 106.2993 cm^3
• Polarizability: 42.88244 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true