dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

C24H19NO6 — CID 44612861

IUPACdimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H19NO6/c1-29-16-10-8-15(9-11-16)22(26)21-19(24(28)31-3)18(23(27)30-2)20-17-7-5-4-6-14(17)12-13-25(20)21/h4-13H,1-3H3
InChIKeyHQUUGFRIRCXJQO-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.91
Rot. Bonds5

About dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 44612861) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID44612861
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Namedimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H19NO6/c1-29-16-10-8-15(9-11-16)22(26)21-19(24(28)31-3)18(23(27)30-2)20-17-7-5-4-6-14(17)12-13-25(20)21/h4-13H,1-3H3
InChIKeyHQUUGFRIRCXJQO-UHFFFAOYSA-N
XLogP3.91
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
CID 988016
methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 25189390
dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
CID 3699630
dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 122233768
methyl 3-chloropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287162
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
CID 102503087
[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone
CID 11337245
anisole;methyl 4-methoxybenzoate
CID 158093995
dimethyl pyrrolo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 15349507
methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287158
dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 170941533

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (CID 44612861) is dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccc(OC)cc1.
What is the InChIKey of dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is HQUUGFRIRCXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-29-16-10-8-15(9-11-16)22(26)21-19(24(28)31-3)18(23(27)30-2)20-17-7-5-4-6-14(17)12-13-25(20)21/h4-13H,1-3H3.
What are the key properties of dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 44612861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).