(2S)-4-[3-(1H-imidazol-1-yl)propyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 207827
• Molecular Formular: C31H35N5O4
• Molecular Mass: 541.6407
• Monoisotopic Mass: 541.26890463
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCn1cncc1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCn1cncc1
• InChI: InChI=1S/C31H35N5O4/c1-20(2)40-25-11-10-21(16-26(25)39-4)23-17-36-27(37)18-35(14-7-13-34-15-12-32-19-34)30(38)31(36,3)29-28(23)22-8-5-6-9-24(22)33-29/h5-6,8-12,15-16,19-20,23,33H,7,13-14,17-18H2,1-4H3/t23?,31-/m0/s1
• InChIKey: FLAMVUQPFMKTIF-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(1H-imidazol-1-yl)propyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-(4-isopropoxy-3-methoxyphenyl)-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: 164263737
• PubChem CID: 16401940

CALCULATED PROPERTIES

• Log P: 2.5883365
• Molar Refractivity: 152.2115 cm^3
• Polarizability: 59.616405 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0555005
• LogD (pH = 7.4): 2.5196712

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds