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

C24H24ClN3O4 — CID 42597933

IUPAC[3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C24H24ClN3O4/c1-26-23(29)31-13-19-20(14-32-24(30)27-2)22(15-7-9-18(25)10-8-15)28-12-17-6-4-3-5-16(17)11-21(19)28/h3-10H,11-14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyGFJLDJOVRTVUGV-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.47
Rot. Bonds5

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

[3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate (PubChem CID 42597933) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
PubChem CID42597933
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name[3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C24H24ClN3O4/c1-26-23(29)31-13-19-20(14-32-24(30)27-2)22(15-7-9-18(25)10-8-15)28-12-17-6-4-3-5-16(17)11-21(19)28/h3-10H,11-14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyGFJLDJOVRTVUGV-UHFFFAOYSA-N
XLogP4.47
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.47
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-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The IUPAC name of [3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate (CID 42597933) is [3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The canonical SMILES for [3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The InChIKey is GFJLDJOVRTVUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-26-23(29)31-13-19-20(14-32-24(30)27-2)22(15-7-9-18(25)10-8-15)28-12-17-6-4-3-5-16(17)11-21(19)28/h3-10H,11-14H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of [3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
[3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate has a molecular weight of 453.93 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate is sourced from PubChem (CID 42597933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).