16,17-dimethoxy-9-(3-methoxy-4-propoxyphenyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217386
• Molecular Formular: C30H26N2O5
• Molecular Mass: 494.53784
• Monoisotopic Mass: 494.18417194
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1cc(c(cc1)OCCC)OC)cn4)ccc(c3OC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)c1cnc2c3c1c1ccccc1n3c(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C30H26N2O5/c1-5-14-37-22-12-10-17(15-24(22)35-3)20-16-31-27-19-11-13-23(34-2)29(36-4)26(19)30(33)32-21-9-7-6-8-18(21)25(20)28(27)32/h6-13,15-16H,5,14H2,1-4H3
• InChIKey: VHEIZZZPYIVAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-9-(3-methoxy-4-propoxyphenyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 16,17-dimethoxy-9-(3-methoxy-4-propoxyphenyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164273296
• PubChem CID: 16407434

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.002269
• LogD (pH = 7.4): 5.0028896
• Log P: 5.0028973
• Molar Refractivity: 140.2239 cm^3
• Polarizability: 59.076054 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds