(2S)-4-[3-(1H-imidazol-1-yl)propyl]-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: 209968
• Molecular Formular: C31H35N5O4
• Molecular Mass: 541.6407
• Monoisotopic Mass: 541.26890463
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCn1cncc1)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)CCCn1cncc1
• InChI: InChI=1S/C31H35N5O4/c1-4-16-40-25-11-10-21(17-26(25)39-3)23-18-36-27(37)19-35(14-7-13-34-15-12-32-20-34)30(38)31(36,2)29-28(23)22-8-5-6-9-24(22)33-29/h5-6,8-12,15,17,20,23,33H,4,7,13-14,16,18-19H2,1-3H3/t23?,31-/m0/s1
• InChIKey: ZVFNUBCOQFTFTB-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-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: 164265878
• PubChem CID: 16403051

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1614478
• LogD (pH = 7.4): 2.6256187
• Log P: 2.6942837
• Molar Refractivity: 152.3167 cm^3
• Polarizability: 59.61655 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds