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

C25H27N3O5 — CID 42597937

IUPAC[3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C25H27N3O5/c1-26-24(29)32-14-20-21(15-33-25(30)27-2)23(16-8-10-19(31-3)11-9-16)28-13-18-7-5-4-6-17(18)12-22(20)28/h4-11H,12-15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyCLVJABMIVJBQTL-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.83
Rot. Bonds6

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

[3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate (PubChem CID 42597937) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
PubChem CID42597937
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C25H27N3O5/c1-26-24(29)32-14-20-21(15-33-25(30)27-2)23(16-8-10-19(31-3)11-9-16)28-13-18-7-5-4-6-17(18)12-22(20)28/h4-11H,12-15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyCLVJABMIVJBQTL-UHFFFAOYSA-N
XLogP3.83
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The IUPAC name of [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate (CID 42597937) is [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate.
What is the SMILES notation for [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The canonical SMILES for [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)cc2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
The InChIKey is CLVJABMIVJBQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-26-24(29)32-14-20-21(15-33-25(30)27-2)23(16-8-10-19(31-3)11-9-16)28-13-18-7-5-4-6-17(18)12-22(20)28/h4-11H,12-15H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate?
[3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate has a molecular weight of 449.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-methylcarbamate is sourced from PubChem (CID 42597937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).