(8S)-6-(3-methoxypropyl)-2-(naphthalen-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: 200477
• Molecular Formular: C28H27N3O3
• Molecular Mass: 453.53228
• Monoisotopic Mass: 453.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc3c2cccc3)[nH]c2c1cccc2
• InChI: InChI=1S/C28H27N3O3/c1-34-15-7-14-30-17-25(32)31-24(28(30)33)16-22-20-11-4-5-13-23(20)29-26(22)27(31)21-12-6-9-18-8-2-3-10-19(18)21/h2-6,8-13,24,27,29H,7,14-17H2,1H3/t24-,27?/m0/s1
• InChIKey: SBOCFHNBKTUFEA-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methoxypropyl)-2-(naphthalen-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)-6-(3-methoxypropyl)-2-(naphthalen-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: 164256387
• PubChem CID: 16399647

CALCULATED PROPERTIES

• Acid pKa: 15.169453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0185678
• LogD (pH = 7.4): 3.0185678
• Log P: 3.0185678
• Molar Refractivity: 130.6738 cm^3
• Polarizability: 52.72708 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds