(1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C24H29ClN4O2 — CID 92901195

IUPAC(1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCN(C)C(=O)[C@@H]1c2ccccc2CCN1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN4O2/c1-26(2)24(31)23-21-6-4-3-5-18(21)11-12-29(23)17-22(30)28-15-13-27(14-16-28)20-9-7-19(25)8-10-20/h3-10,23H,11-17H2,1-2H3/t23-/m0/s1
InChIKeyIDXTYNZWYMAIIV-QHCPKHFHSA-N
MW440.98 g/mol
LogP2.68
Rot. Bonds4

About (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 92901195) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID92901195
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name(1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCN(C)C(=O)[C@@H]1c2ccccc2CCN1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN4O2/c1-26(2)24(31)23-21-6-4-3-5-18(21)11-12-29(23)17-22(30)28-15-13-27(14-16-28)20-9-7-19(25)8-10-20/h3-10,23H,11-17H2,1-2H3/t23-/m0/s1
InChIKeyIDXTYNZWYMAIIV-QHCPKHFHSA-N
XLogP2.68
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847521
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 40809097
1-[3-(4-chlorophenyl)imidazolidin-1-yl]propan-1-one
CID 102279125
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
N-(4-chloro-2-fluorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901254
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 92901195) is (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CN(C)C(=O)[C@@H]1c2ccccc2CCN1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is IDXTYNZWYMAIIV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-26(2)24(31)23-21-6-4-3-5-18(21)11-12-29(23)17-22(30)28-15-13-27(14-16-28)20-9-7-19(25)8-10-20/h3-10,23H,11-17H2,1-2H3/t23-/m0/s1.
What are the key properties of (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 440.98 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 92901195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).