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

C23H25Cl3N2O — CID 67940196

IUPAC1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride
SMILESCC(=O)C1C2c3ccccc3C(CN3CCCC3)N(c3ccc(Cl)c(Cl)c3)C12.Cl
InChIInChI=1S/C23H24Cl2N2O.ClH/c1-14(28)21-22-17-7-3-2-6-16(17)20(13-26-10-4-5-11-26)27(23(21)22)15-8-9-18(24)19(25)12-15;/h2-3,6-9,12,20-23H,4-5,10-11,13H2,1H3;1H
InChIKeyBEDVZZHDOSZHKA-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.74
Rot. Bonds4

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

1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride (PubChem CID 67940196) has the molecular formula C23H25Cl3N2O and a molecular weight of 451.83 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride
PubChem CID67940196
Molecular FormulaC23H25Cl3N2O
Molecular Weight451.83 g/mol
Exact Mass450.10
IUPAC Name1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride
SMILESCC(=O)C1C2c3ccccc3C(CN3CCCC3)N(c3ccc(Cl)c(Cl)c3)C12.Cl
InChIInChI=1S/C23H24Cl2N2O.ClH/c1-14(28)21-22-17-7-3-2-6-16(17)20(13-26-10-4-5-11-26)27(23(21)22)15-8-9-18(24)19(25)12-15;/h2-3,6-9,12,20-23H,4-5,10-11,13H2,1H3;1H
InChIKeyBEDVZZHDOSZHKA-UHFFFAOYSA-N
XLogP5.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl]ethanone;hydrochloride
CID 19788006
4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one
CID 85088213
(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one
CID 40600379
2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005462
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
1-[3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
CID 10180279
(1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 1330028
1-benzyl-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925060
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
1-[(2-chlorophenyl)methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925064
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67422380
4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 133317815

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride (CID 67940196) is 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride is CC(=O)C1C2c3ccccc3C(CN3CCCC3)N(c3ccc(Cl)c(Cl)c3)C12.Cl.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride?
The InChIKey is BEDVZZHDOSZHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O.ClH/c1-14(28)21-22-17-7-3-2-6-16(17)20(13-26-10-4-5-11-26)27(23(21)22)15-8-9-18(24)19(25)12-15;/h2-3,6-9,12,20-23H,4-5,10-11,13H2,1H3;1H.
What are the key properties of 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride?
1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride has a molecular weight of 451.83 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 67940196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).