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

• ChemBase ID: 203015
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC=C)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N3O4/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/h5-11,13,16,21,26,28H,1,12,14-15H2,2-4H3/t21-,26?/m0/s1
• InChIKey: JSTXBRBBTWDIMI-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-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: 164258925
• PubChem CID: 16400487

CALCULATED PROPERTIES

• Acid pKa: 15.169899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2053971
• LogD (pH = 7.4): 3.2053971
• Log P: 3.2053971
• Molar Refractivity: 129.5712 cm^3
• Polarizability: 51.125862 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds