5-butoxy-16,17-dimethoxy-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: 217306
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCCCC)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCCCOc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C24H22N2O4/c1-4-5-12-30-14-6-8-18-17(13-14)15-10-11-25-21-16-7-9-19(28-2)23(29-3)20(16)24(27)26(18)22(15)21/h6-11,13H,4-5,12H2,1-3H3
• InChIKey: LJTIVSWBIGWILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butoxy-16,17-dimethoxy-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: 5-butoxy-16,17-dimethoxy-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: 164273216
• PubChem CID: 8016682

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9547741
• LogD (pH = 7.4): 3.9578722
• Log P: 3.957912
• Molar Refractivity: 113.2255 cm^3
• Polarizability: 47.39214 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds