2-{[2-(2-{8-methoxy-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 192591
• Molecular Formular: C32H32N4O4
• Molecular Mass: 536.62088
• Monoisotopic Mass: 536.24235552
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1N(CC(=O)N2CC3c4c(NC3CC2)ccc(c4)OC)CCc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)C1CN(CCC1N2)C(=O)CN1CCc2c(C1CN1C(=O)c3c(C1=O)cccc3)cccc2
• InChI: InChI=1S/C32H32N4O4/c1-40-21-10-11-27-25(16-21)26-17-35(15-13-28(26)33-27)30(37)19-34-14-12-20-6-2-3-7-22(20)29(34)18-36-31(38)23-8-4-5-9-24(23)32(36)39/h2-11,16,26,28-29,33H,12-15,17-19H2,1H3
• InChIKey: RQHUJPUEXQLHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-{8-methoxy-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[2-(2-{8-methoxy-1H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl}isoindole-1,3-dione

Database IDs

• PubChem SID: 164248501
• PubChem CID: 3760441

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6202977
• LogD (pH = 7.4): 2.5992634
• Log P: 2.6431363
• Molar Refractivity: 154.1546 cm^3
• Polarizability: 57.697987 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds