(2S)-4-cyclopentyl-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208019
• Molecular Formular: C30H35N3O4
• Molecular Mass: 501.6166
• Monoisotopic Mass: 501.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCCC1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCCC1
• InChI: InChI=1S/C30H35N3O4/c1-4-15-37-24-14-13-19(16-25(24)36-3)22-17-33-26(34)18-32(20-9-5-6-10-20)29(35)30(33,2)28-27(22)21-11-7-8-12-23(21)31-28/h7-8,11-14,16,20,22,31H,4-6,9-10,15,17-18H2,1-3H3/t22?,30-/m0/s1
• InChIKey: QRAGGZVOVDIVCX-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopentyl-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-cyclopentyl-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164263929
• PubChem CID: 16402039

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.082099
• LogD (pH = 7.4): 4.082099
• Log P: 4.082099
• Molar Refractivity: 141.924 cm^3
• Polarizability: 56.16478 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds