3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride

C21H22Cl2N2O2 — CID 70206215

IUPAC3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride
SMILESCC(=O)c1cc(C(=O)Nc2ccc3c(c2)C2CCCN2CC3)ccc1Cl.Cl
InChIInChI=1S/C21H21ClN2O2.ClH/c1-13(25)17-11-15(5-7-19(17)22)21(26)23-16-6-4-14-8-10-24-9-2-3-20(24)18(14)12-16;/h4-7,11-12,20H,2-3,8-10H2,1H3,(H,23,26);1H
InChIKeyWQXXFVMYZUXAIL-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.91
Rot. Bonds3

About 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride

3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride (PubChem CID 70206215) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride.

Molecular Properties

Compound Name3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride
PubChem CID70206215
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride
SMILESCC(=O)c1cc(C(=O)Nc2ccc3c(c2)C2CCCN2CC3)ccc1Cl.Cl
InChIInChI=1S/C21H21ClN2O2.ClH/c1-13(25)17-11-15(5-7-19(17)22)21(26)23-16-6-4-14-8-10-24-9-2-3-20(24)18(14)12-16;/h4-7,11-12,20H,2-3,8-10H2,1H3,(H,23,26);1H
InChIKeyWQXXFVMYZUXAIL-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride?
The IUPAC name of 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride (CID 70206215) is 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride.
What is the SMILES notation for 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride?
The canonical SMILES for 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride is CC(=O)c1cc(C(=O)Nc2ccc3c(c2)C2CCCN2CC3)ccc1Cl.Cl.
What is the InChIKey of 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride?
The InChIKey is WQXXFVMYZUXAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2.ClH/c1-13(25)17-11-15(5-7-19(17)22)21(26)23-16-6-4-14-8-10-24-9-2-3-20(24)18(14)12-16;/h4-7,11-12,20H,2-3,8-10H2,1H3,(H,23,26);1H.
What are the key properties of 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride?
3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride has a molecular weight of 405.33 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride is sourced from PubChem (CID 70206215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).