(2S)-4-(furan-2-ylmethyl)-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: 210575
• Molecular Formular: C30H31N3O5
• Molecular Mass: 513.58424
• Monoisotopic Mass: 513.22637111
• 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/C30H31N3O5/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/h5-12,14-15,22,31H,4,13,16-18H2,1-3H3/t22?,30-/m0/s1
• InChIKey: LSLVFWMUKWSLGU-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164266485
• PubChem CID: 16403363

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.512117
• LogD (pH = 7.4): 3.512117
• Log P: 3.512117
• Molar Refractivity: 142.5143 cm^3
• Polarizability: 55.980415 Å^3
• Polar Surface Area: 88.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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