[3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate

C28H32ClN3O4 — CID 53323403

IUPAC[3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C28H32ClN3O4/c1-17(2)30-27(33)35-15-23-24(16-36-28(34)31-18(3)4)26(19-9-11-22(29)12-10-19)32-14-21-8-6-5-7-20(21)13-25(23)32/h5-12,17-18H,13-16H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyJNCBRJVOHSEOEE-UHFFFAOYSA-N
MW510.03 g/mol
LogP6.03
Rot. Bonds7

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

[3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate (PubChem CID 53323403) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate
PubChem CID53323403
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name[3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C28H32ClN3O4/c1-17(2)30-27(33)35-15-23-24(16-36-28(34)31-18(3)4)26(19-9-11-22(29)12-10-19)32-14-21-8-6-5-7-20(21)13-25(23)32/h5-12,17-18H,13-16H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyJNCBRJVOHSEOEE-UHFFFAOYSA-N
XLogP6.03
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 56.03
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-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate (CID 53323403) is [3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is JNCBRJVOHSEOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-17(2)30-27(33)35-15-23-24(16-36-28(34)31-18(3)4)26(19-9-11-22(29)12-10-19)32-14-21-8-6-5-7-20(21)13-25(23)32/h5-12,17-18H,13-16H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of [3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate?
[3-(4-chlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 510.03 g/mol, XLogP of 6.03, 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-(propan-2-ylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 53323403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).