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

C21H27N3O4 — CID 53320749

IUPAC[1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c2n(c1C)Cc1ccccc1C2
InChIInChI=1S/C21H27N3O4/c1-4-22-20(25)27-12-17-14(3)24-11-16-9-7-6-8-15(16)10-19(24)18(17)13-28-21(26)23-5-2/h6-9H,4-5,10-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyRTMHDNWDEYRLSD-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.24
Rot. Bonds6

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

[1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate (PubChem CID 53320749) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate
PubChem CID53320749
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c2n(c1C)Cc1ccccc1C2
InChIInChI=1S/C21H27N3O4/c1-4-22-20(25)27-12-17-14(3)24-11-16-9-7-6-8-15(16)10-19(24)18(17)13-28-21(26)23-5-2/h6-9H,4-5,10-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyRTMHDNWDEYRLSD-UHFFFAOYSA-N
XLogP3.24
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate?
The IUPAC name of [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate (CID 53320749) is [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate?
The canonical SMILES for [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c2n(c1C)Cc1ccccc1C2.
What is the InChIKey of [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate?
The InChIKey is RTMHDNWDEYRLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-22-20(25)27-12-17-14(3)24-11-16-9-7-6-8-15(16)10-19(24)18(17)13-28-21(26)23-5-2/h6-9H,4-5,10-13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate?
[1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate has a molecular weight of 385.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoyloxymethyl)-3-methyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 53320749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).