methyl 2-{2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 199964
• Molecular Formular: C30H37N3O5
• Molecular Mass: 519.63188
• Monoisotopic Mass: 519.2733213
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)CC(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C30H37N3O5/c1-37-26-13-6-4-10-22(26)28-23-11-7-8-14-30(23,36)15-16-33(28)19-27(34)32-25(29(35)38-2)17-20-18-31-24-12-5-3-9-21(20)24/h3-6,9-10,12-13,18,23,25,28,31,36H,7-8,11,14-17,19H2,1-2H3,(H,32,34)/t23-,25?,28-,30-/m0/s1
• InChIKey: NAPQXLKGNVTDGM-JTAICMJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-{2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-octahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164255874
• PubChem CID: 16399524

CALCULATED PROPERTIES

• Acid pKa: 12.358701
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.483041
• LogD (pH = 7.4): 3.0049124
• Log P: 3.24051
• Molar Refractivity: 144.6924 cm^3
• Polarizability: 57.921967 Å^3
• Polar Surface Area: 103.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds