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: 217216
• Molecular Formular: C28H22N2O3
• Molecular Mass: 434.48588
• Monoisotopic Mass: 434.16304257
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1cc(c(cc1)OCCC)OC)cn4)cccc3
• Canonical SMILES: CCCOc1ccc(cc1OC)c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1
• InChI: InChI=1S/C28H22N2O3/c1-3-14-33-23-13-12-17(15-24(23)32-2)21-16-29-26-18-8-4-5-9-19(18)28(31)30-22-11-7-6-10-20(22)25(21)27(26)30/h4-13,15-16H,3,14H2,1-2H3
• InChIKey: ULEAVZKEEPZANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164273126
• PubChem CID: 16407315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.317654
• LogD (pH = 7.4): 5.3182325
• Log P: 5.3182397
• Molar Refractivity: 127.2975 cm^3
• Polarizability: 54.15549 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds