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

• ChemBase ID: 197487
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCOC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O3/c1-17(2)18-9-11-19(12-10-18)26-25-21(20-7-4-5-8-22(20)28-25)15-23-27(32)29(13-6-14-33-3)16-24(31)30(23)26/h4-5,7-12,17,23,26,28H,6,13-16H2,1-3H3/t23-,26?/m0/s1
• InChIKey: HXIYOIIUPKFHCW-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methoxypropyl)-2-[4-(propan-2-yl)phenyl]-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-isopropylphenyl)-6-(3-methoxypropyl)-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: 164253397
• PubChem CID: 16398978

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2741003
• LogD (pH = 7.4): 3.2741003
• Log P: 3.2741003
• Molar Refractivity: 128.4144 cm^3
• Polarizability: 50.636147 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds