ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C21H26N2O3 — CID 3237779

IUPACethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1CC
InChIInChI=1S/C21H26N2O3/c1-5-23-15(4)18(14(3)19(23)21(25)26-6-2)20(24)22-12-11-16-9-7-8-10-17(16)13-22/h7-10H,5-6,11-13H2,1-4H3
InChIKeyOICGZWLPKLHAQW-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.50
Rot. Bonds4

About ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 3237779) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID3237779
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1CC
InChIInChI=1S/C21H26N2O3/c1-5-23-15(4)18(14(3)19(23)21(25)26-6-2)20(24)22-12-11-16-9-7-8-10-17(16)13-22/h7-10H,5-6,11-13H2,1-4H3
InChIKeyOICGZWLPKLHAQW-UHFFFAOYSA-N
XLogP3.50
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 3237779) is ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1CC.
What is the InChIKey of ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is OICGZWLPKLHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-5-23-15(4)18(14(3)19(23)21(25)26-6-2)20(24)22-12-11-16-9-7-8-10-17(16)13-22/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 3237779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).