methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C24H24N2O8 — CID 16726774

IUPACmethyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c2n1CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C24H24N2O8/c1-30-16-7-6-14(11-17(16)31-2)20-22(26(28)29)21-15-12-19(33-4)18(32-3)10-13(15)8-9-25(21)23(20)24(27)34-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyKQMSPTFTYIPZTJ-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.11
Rot. Bonds7

About methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 16726774) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID16726774
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Namemethyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c2n1CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C24H24N2O8/c1-30-16-7-6-14(11-17(16)31-2)20-22(26(28)29)21-15-12-19(33-4)18(32-3)10-13(15)8-9-25(21)23(20)24(27)34-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyKQMSPTFTYIPZTJ-UHFFFAOYSA-N
XLogP4.11
TPSA111.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
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
1-(3,4-dimethoxyphenyl)-2-hydroxy-9,10-dimethoxy-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 110273739
methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10274139
methyl 2-(3-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10200581
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
ethyl 2-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823092
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
methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 11634389
methyl 3-(3,5-dimethylphenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464199
8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylic acid
CID 57077858
ethyl 8,9-dimethoxy-3-methyl-2-(1-methylpyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125469

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 16726774) is methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c2n1CCc1cc(OC)c(OC)cc1-2.
What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is KQMSPTFTYIPZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-30-16-7-6-14(11-17(16)31-2)20-22(26(28)29)21-15-12-19(33-4)18(32-3)10-13(15)8-9-25(21)23(20)24(27)34-5/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 468.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethoxyphenyl)-8,9-dimethoxy-1-nitro-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 16726774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).