[3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate

C26H28ClN3O4 — CID 53322043

IUPAC[3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C26H28ClN3O4/c1-3-28-25(31)33-15-21-22(16-34-26(32)29-4-2)24(17-9-11-20(27)12-10-17)30-14-19-8-6-5-7-18(19)13-23(21)30/h5-12H,3-4,13-16H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyQLPYMGMVXHHGBU-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.25
Rot. Bonds7

About [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate

[3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate (PubChem CID 53322043) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
PubChem CID53322043
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name[3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C26H28ClN3O4/c1-3-28-25(31)33-15-21-22(16-34-26(32)29-4-2)24(17-9-11-20(27)12-10-17)30-14-19-8-6-5-7-18(19)13-23(21)30/h5-12H,3-4,13-16H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyQLPYMGMVXHHGBU-UHFFFAOYSA-N
XLogP5.25
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The IUPAC name of [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate (CID 53322043) is [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The canonical SMILES for [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
The InChIKey is QLPYMGMVXHHGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-3-28-25(31)33-15-21-22(16-34-26(32)29-4-2)24(17-9-11-20(27)12-10-17)30-14-19-8-6-5-7-18(19)13-23(21)30/h5-12H,3-4,13-16H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate?
[3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate has a molecular weight of 481.98 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 53322043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).