2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride

C23H25Cl3N2O — CID 19788006

IUPAC2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1C(CN2CCCC2)c2ccccc2C2CC21
InChIInChI=1S/C23H24Cl2N2O.ClH/c24-19-8-7-15(11-20(19)25)12-23(28)27-21-13-18(21)16-5-1-2-6-17(16)22(27)14-26-9-3-4-10-26;/h1-2,5-8,11,18,21-22H,3-4,9-10,12-14H2;1H
InChIKeyUTXKYJKERXMTBK-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.49
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 19788006) has the molecular formula C23H25Cl3N2O and a molecular weight of 451.83 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride
PubChem CID19788006
Molecular FormulaC23H25Cl3N2O
Molecular Weight451.83 g/mol
Exact Mass450.10
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1C(CN2CCCC2)c2ccccc2C2CC21
InChIInChI=1S/C23H24Cl2N2O.ClH/c24-19-8-7-15(11-20(19)25)12-23(28)27-21-13-18(21)16-5-1-2-6-17(16)22(27)14-26-9-3-4-10-26;/h1-2,5-8,11,18,21-22H,3-4,9-10,12-14H2;1H
InChIKeyUTXKYJKERXMTBK-UHFFFAOYSA-N
XLogP5.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride (CID 19788006) is 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1C(CN2CCCC2)c2ccccc2C2CC21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is UTXKYJKERXMTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O.ClH/c24-19-8-7-15(11-20(19)25)12-23(28)27-21-13-18(21)16-5-1-2-6-17(16)22(27)14-26-9-3-4-10-26;/h1-2,5-8,11,18,21-22H,3-4,9-10,12-14H2;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride has a molecular weight of 451.83 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 19788006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).