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

• ChemBase ID: 203569
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CC1)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CC1
• InChI: InChI=1S/C27H29N3O4/c1-15(2)34-22-11-8-16(12-23(22)33-3)26-25-19(18-6-4-5-7-20(18)28-25)13-21-27(32)29(17-9-10-17)14-24(31)30(21)26/h4-8,11-12,15,17,21,26,28H,9-10,13-14H2,1-3H3/t21-,26?/m0/s1
• InChIKey: HXNLIXSCBNHMLQ-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopropyl-2-[3-methoxy-4-(propan-2-yloxy)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-cyclopropyl-2-(4-isopropoxy-3-methoxyphenyl)-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: 164259479
• PubChem CID: 16400802

CALCULATED PROPERTIES

• Acid pKa: 15.169901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9397118
• LogD (pH = 7.4): 2.9397118
• Log P: 2.9397118
• Molar Refractivity: 127.6197 cm^3
• Polarizability: 50.636337 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds