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

• ChemBase ID: 207983
• Molecular Formular: C30H35N3O5
• Molecular Mass: 517.616
• Monoisotopic Mass: 517.25767124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC1OCCC1)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)CC1CCCO1
• InChI: InChI=1S/C30H35N3O5/c1-4-13-38-24-12-11-19(15-25(24)36-3)22-17-33-26(34)18-32(16-20-8-7-14-37-20)29(35)30(33,2)28-27(22)21-9-5-6-10-23(21)31-28/h5-6,9-12,15,20,22,31H,4,7-8,13-14,16-18H2,1-3H3/t20?,22?,30-/m0/s1
• InChIKey: HYJPYONDUNAELM-DHEXMDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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: 164263893
• PubChem CID: 16402016

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1459863
• LogD (pH = 7.4): 3.1459863
• Log P: 3.1459863
• Molar Refractivity: 143.7655 cm^3
• Polarizability: 56.85465 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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