(8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202473
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O4/c1-5-12-29-15-24(31)30-21(27(29)32)14-19-18-8-6-7-9-20(18)28-25(19)26(30)17-10-11-22(34-16(2)3)23(13-17)33-4/h6-11,13,16,21,26,28H,5,12,14-15H2,1-4H3/t21-,26?/m0/s1
• InChIKey: WAXABNPFMBKTPY-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-propyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-isopropoxy-3-methoxyphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258383
• PubChem CID: 16400175

CALCULATED PROPERTIES

• Polarizability: 51.36611 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3534777
• LogD (pH = 7.4): 3.3534777
• Log P: 3.3534777
• Molar Refractivity: 129.6811 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds