dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

C20H20N2O5 — CID 170895678

IUPACdimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)CN(C)C
InChIInChI=1S/C20H20N2O5/c1-21(2)11-14(23)18-16(20(25)27-4)15(19(24)26-3)17-13-8-6-5-7-12(13)9-10-22(17)18/h5-10H,11H2,1-4H3
InChIKeyHFZMNCCMYJVTQP-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.41
Rot. Bonds5

About dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 170895678) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID170895678
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namedimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)CN(C)C
InChIInChI=1S/C20H20N2O5/c1-21(2)11-14(23)18-16(20(25)27-4)15(19(24)26-3)17-13-8-6-5-7-12(13)9-10-22(17)18/h5-10H,11H2,1-4H3
InChIKeyHFZMNCCMYJVTQP-UHFFFAOYSA-N
XLogP2.41
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 25189390
methyl 3-chloropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287162
dimethyl pyrrolo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 15349507
methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287158
2-O-ethyl 3-O-methyl imidazo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 155927218
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
CID 988016
dimethyl picene-13,14-dicarboxylate
CID 101053496
methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962
methyl 5-[[methyl(naphthalen-1-yl)amino]methyl]furan-2-carboxylate
CID 60572966

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (CID 170895678) is dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)CN(C)C.
What is the InChIKey of dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is HFZMNCCMYJVTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-21(2)11-14(23)18-16(20(25)27-4)15(19(24)26-3)17-13-8-6-5-7-12(13)9-10-22(17)18/h5-10H,11H2,1-4H3.
What are the key properties of dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 170895678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).