(8S)-6-(3-butoxypropyl)-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: 200078
• Molecular Formular: C30H37N3O3
• Molecular Mass: 487.63308
• Monoisotopic Mass: 487.28349206
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCOCCCC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H37N3O3/c1-4-5-16-36-17-8-15-32-19-27(34)33-26(30(32)35)18-24-23-9-6-7-10-25(23)31-28(24)29(33)22-13-11-21(12-14-22)20(2)3/h6-7,9-14,20,26,29,31H,4-5,8,15-19H2,1-3H3/t26-,29?/m0/s1
• InChIKey: ISHJBSPEXZGVMA-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-butoxypropyl)-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)-6-(3-butoxypropyl)-2-(4-isopropylphenyl)-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: 164255988
• PubChem CID: 16399553

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.597999
• LogD (pH = 7.4): 4.597999
• Log P: 4.597999
• Molar Refractivity: 142.288 cm^3
• Polarizability: 56.169197 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds