2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C23H26Cl2N2O — CID 15005462

IUPAC2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1
InChIInChI=1S/C23H26Cl2N2O/c1-16-5-4-6-19-18(16)9-12-27(22(19)15-26-10-2-3-11-26)23(28)14-17-7-8-20(24)21(25)13-17/h4-8,13,22H,2-3,9-12,14-15H2,1H3
InChIKeyQLBHOYNULDLWQQ-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.07
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 15005462) has the molecular formula C23H26Cl2N2O and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID15005462
Molecular FormulaC23H26Cl2N2O
Molecular Weight417.38 g/mol
Exact Mass416.14
IUPAC Name2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1
InChIInChI=1S/C23H26Cl2N2O/c1-16-5-4-6-19-18(16)9-12-27(22(19)15-26-10-2-3-11-26)23(28)14-17-7-8-20(24)21(25)13-17/h4-8,13,22H,2-3,9-12,14-15H2,1H3
InChIKeyQLBHOYNULDLWQQ-UHFFFAOYSA-N
XLogP5.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 70384767
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-[2-(3,4-dichlorophenyl)acetyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 88623397
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride
CID 67916678
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15697360
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
CID 19898853

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 15005462) is 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is Cc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QLBHOYNULDLWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O/c1-16-5-4-6-19-18(16)9-12-27(22(19)15-26-10-2-3-11-26)23(28)14-17-7-8-20(24)21(25)13-17/h4-8,13,22H,2-3,9-12,14-15H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 417.38 g/mol, XLogP of 5.07, 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-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 15005462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).