3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

• ChemBase ID: 227732
• Molecular Formular: C32H30N4O4
• Molecular Mass: 534.605
• Monoisotopic Mass: 534.22670546
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C32H30N4O4/c1-39-27-17-20-11-14-34(19-21(20)18-28(27)40-2)29(37)13-16-35-26-10-6-4-7-22(26)23-12-15-36-31(30(23)35)33-25-9-5-3-8-24(25)32(36)38/h3-10,17-18H,11-16,19H2,1-2H3
• InChIKey: APVSGGITQDSWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• IUPAC Traditional name: 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

Database IDs

• PubChem SID: 164283642
• PubChem CID: 71754853

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9378679
• LogD (pH = 7.4): 3.9380412
• Log P: 3.9380434
• Molar Refractivity: 155.3756 cm^3
• Polarizability: 58.87112 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds