[3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate

C22H29N3O4 — CID 53319445

IUPAC[3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c2n(c1CC)Cc1ccccc1C2
InChIInChI=1S/C22H29N3O4/c1-4-19-17(13-28-21(26)23-5-2)18(14-29-22(27)24-6-3)20-11-15-9-7-8-10-16(15)12-25(19)20/h7-10H,4-6,11-14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyADOINQQANDXQMR-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.50
Rot. Bonds7

About [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate

[3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate (PubChem CID 53319445) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
PubChem CID53319445
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c2n(c1CC)Cc1ccccc1C2
InChIInChI=1S/C22H29N3O4/c1-4-19-17(13-28-21(26)23-5-2)18(14-29-22(27)24-6-3)20-11-15-9-7-8-10-16(15)12-25(19)20/h7-10H,4-6,11-14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyADOINQQANDXQMR-UHFFFAOYSA-N
XLogP3.50
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The IUPAC name of [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate (CID 53319445) is [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The canonical SMILES for [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c2n(c1CC)Cc1ccccc1C2.
What is the InChIKey of [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The InChIKey is ADOINQQANDXQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-19-17(13-28-21(26)23-5-2)18(14-29-22(27)24-6-3)20-11-15-9-7-8-10-16(15)12-25(19)20/h7-10H,4-6,11-14H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
[3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate has a molecular weight of 399.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 53319445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).