6,6,9-trimethyl-3-(3-methyloctan-2-yl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-(azepan-1-yl)butanoate

• ChemBase ID: 128532
• Molecular Formular: C35H55NO3
• Molecular Mass: 537.8161
• Monoisotopic Mass: 537.41819463
• SMILES: CCCCCC(C)C(C)c1cc2c(C3=C(CCC(C3)C)C(O2)(C)C)c(c1)OC(=O)CCCN1CCCCCC1
• Canonical SMILES: CCCCCC(C(c1cc(OC(=O)CCCN2CCCCCC2)c2c(c1)OC(C1=C2CC(C)CC1)(C)C)C)C
• InChI: InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3
• InChIKey: DRVZFWZGQKGHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,9-trimethyl-3-(3-methyloctan-2-yl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-(azepan-1-yl)butanoate
• IUPAC Traditional name: nabazenil
• Synonyms: Nabazenil

Database IDs

• CAS Number: 58019-65-1
• PubChem SID: 162222839
• PubChem CID: 163326
• Unique Ingredient Identifier: N1RX70K36C
• Wikipedia Title: Nabazenil

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8809624
• LogD (pH = 7.4): 7.314989
• Log P: 9.203296
• Molar Refractivity: 163.467 cm^3
• Polarizability: 64.28481 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false