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

C26H29N3O4 — CID 53324725

IUPAC[2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccccc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C26H29N3O4/c1-3-27-25(30)32-16-21-22(17-33-26(31)28-4-2)24(18-10-6-5-7-11-18)29-15-20-13-9-8-12-19(20)14-23(21)29/h5-13H,3-4,14-17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyUKVKHIWTUPEMAP-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.60
Rot. Bonds7

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

[2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate (PubChem CID 53324725) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
PubChem CID53324725
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name[2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccccc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C26H29N3O4/c1-3-27-25(30)32-16-21-22(17-33-26(31)28-4-2)24(18-10-6-5-7-11-18)29-15-20-13-9-8-12-19(20)14-23(21)29/h5-13H,3-4,14-17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyUKVKHIWTUPEMAP-UHFFFAOYSA-N
XLogP4.60
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The IUPAC name of [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate (CID 53324725) is [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The canonical SMILES for [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccccc2)n2c1Cc1ccccc1C2.
What is the InChIKey of [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The InChIKey is UKVKHIWTUPEMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-27-25(30)32-16-21-22(17-33-26(31)28-4-2)24(18-10-6-5-7-11-18)29-15-20-13-9-8-12-19(20)14-23(21)29/h5-13H,3-4,14-17H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
[2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate has a molecular weight of 447.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoyloxymethyl)-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 53324725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).