1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C24H29N3O2 — CID 136515730

IUPAC1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C24H29N3O2/c1-17-8-9-18(2)22(14-17)25-10-12-26(13-11-25)24(29)23-15-20-6-4-5-7-21(20)16-27(23)19(3)28/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyOXMKBLBCHSDZIX-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.93
Rot. Bonds2

About 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 136515730) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID136515730
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C24H29N3O2/c1-17-8-9-18(2)22(14-17)25-10-12-26(13-11-25)24(29)23-15-20-6-4-5-7-21(20)16-27(23)19(3)28/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyOXMKBLBCHSDZIX-UHFFFAOYSA-N
XLogP2.93
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(2-methylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11785183
2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 11441559
1-(3-(4-phenylpiperazin-1-yl)propyl)-3,4-dihydroquinolin-2(1H)-one
CID 14925759
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylpropanamide
CID 3103979
6-[4-(2-ethylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768516
6-[4-(2-propylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768517
6-[4-(2-butylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768518
1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one
CID 118731354
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylphenyl)acetamide
CID 6468687
(10aS)-2-(2-ethylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7714690
2-[1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16310352
1-[3,4-dihydroquinolin-1(2H)-yl(oxo)acetyl]-1,2,3,4-tetrahydroquinoline
CID 583500

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 136515730) is 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is OXMKBLBCHSDZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17-8-9-18(2)22(14-17)25-10-12-26(13-11-25)24(29)23-15-20-6-4-5-7-21(20)16-27(23)19(3)28/h4-9,14,23H,10-13,15-16H2,1-3H3.
What are the key properties of 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 391.52 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 136515730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).