2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

C37H35BrN2O7 — CID 139251138

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1ccc(-c2c(-c3cc(OC)c(OC)cc3Br)c(C(=O)Nc3ccccc3)n3c2-c2cc(OC)c(OC)cc2CC3)cc1OC
InChIInChI=1S/C37H35BrN2O7/c1-42-27-13-12-22(17-28(27)43-2)33-34(25-19-31(46-5)32(47-6)20-26(25)38)36(37(41)39-23-10-8-7-9-11-23)40-15-14-21-16-29(44-3)30(45-4)18-24(21)35(33)40/h7-13,16-20H,14-15H2,1-6H3,(H,39,41)
InChIKeyCIXOYEBSLGYKQH-UHFFFAOYSA-N
MW699.60 g/mol
LogP8.11
Rot. Bonds10

About 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 139251138) has the molecular formula C37H35BrN2O7 and a molecular weight of 699.60 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID139251138
Molecular FormulaC37H35BrN2O7
Molecular Weight699.60 g/mol
Exact Mass698.16
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1ccc(-c2c(-c3cc(OC)c(OC)cc3Br)c(C(=O)Nc3ccccc3)n3c2-c2cc(OC)c(OC)cc2CC3)cc1OC
InChIInChI=1S/C37H35BrN2O7/c1-42-27-13-12-22(17-28(27)43-2)33-34(25-19-31(46-5)32(47-6)20-26(25)38)36(37(41)39-23-10-8-7-9-11-23)40-15-14-21-16-29(44-3)30(45-4)18-24(21)35(33)40/h7-13,16-20H,14-15H2,1-6H3,(H,39,41)
InChIKeyCIXOYEBSLGYKQH-UHFFFAOYSA-N
XLogP8.11
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.60
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide with MolForge

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Related Compounds

methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 135012018
1-(3,4-dimethoxyphenyl)-2-hydroxy-9,10-dimethoxy-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 110273739
methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 16726774
12-(3,4-dimethoxyphenyl)-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-ol
CID 101090935
1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide
CID 142028906
methyl 8-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 11504524
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 139251127
ethyl 2-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823092
methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10274139
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpyridine-4-carboxamide
CID 109174994
[4-[7,17-bis[[(2S)-2-aminopropanoyl]oxy]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate
CID 58685353

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 139251138) is 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is COc1ccc(-c2c(-c3cc(OC)c(OC)cc3Br)c(C(=O)Nc3ccccc3)n3c2-c2cc(OC)c(OC)cc2CC3)cc1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is CIXOYEBSLGYKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BrN2O7/c1-42-27-13-12-22(17-28(27)43-2)33-34(25-19-31(46-5)32(47-6)20-26(25)38)36(37(41)39-23-10-8-7-9-11-23)40-15-14-21-16-29(44-3)30(45-4)18-24(21)35(33)40/h7-13,16-20H,14-15H2,1-6H3,(H,39,41).
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 699.60 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 139251138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).