16,17-dimethoxy-5-propoxy-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: 217484
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCCC)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCCOc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C23H20N2O4/c1-4-11-29-13-5-7-17-16(12-13)14-9-10-24-20-15-6-8-18(27-2)22(28-3)19(15)23(26)25(17)21(14)20/h5-10,12H,4,11H2,1-3H3
• InChIKey: CBKMSEIGTROAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-5-propoxy-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-5-propoxy-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: 164273394
• PubChem CID: 8016787

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5102055
• LogD (pH = 7.4): 3.5133035
• Log P: 3.5133433
• Molar Refractivity: 108.6245 cm^3
• Polarizability: 45.54559 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds