(8S)-6-[3-(morpholin-4-yl)propyl]-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: 196021
• Molecular Formular: C30H36N4O3
• Molecular Mass: 500.63184
• Monoisotopic Mass: 500.27874103
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN2CCOCC2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1)C
• InChI: InChI=1S/C30H36N4O3/c1-20(2)21-8-10-22(11-9-21)29-28-24(23-6-3-4-7-25(23)31-28)18-26-30(36)33(19-27(35)34(26)29)13-5-12-32-14-16-37-17-15-32/h3-4,6-11,20,26,29,31H,5,12-19H2,1-2H3/t26-,29?/m0/s1
• InChIKey: BBMRBCRDAGPZBT-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(morpholin-4-yl)propyl]-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-(morpholin-4-yl)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: 164251931
• PubChem CID: 16398702

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6770728
• LogD (pH = 7.4): 2.994013
• Log P: 3.1212199
• Molar Refractivity: 144.4645 cm^3
• Polarizability: 56.96013 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds