2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

C24H31N3O2 — CID 44582112

IUPAC2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-29-22-10-8-21(9-11-22)26-18-16-25(17-19-26)13-4-5-14-27-15-12-20-6-2-3-7-23(20)24(27)28/h2-3,6-11H,4-5,12-19H2,1H3
InChIKeyWGQZGJCCZRWHOF-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44582112) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44582112
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-29-22-10-8-21(9-11-22)26-18-16-25(17-19-26)13-4-5-14-27-15-12-20-6-2-3-7-23(20)24(27)28/h2-3,6-11H,4-5,12-19H2,1H3
InChIKeyWGQZGJCCZRWHOF-UHFFFAOYSA-N
XLogP3.30
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

AR-C-239
CID 609483
Nan 190
CID 4431
(S)-3,4-Dihydro-1-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-N-methyl-1H-2-benzopyran-6-carboxamide
CID 9909448
Mazapertine
CID 60820
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
3,4-dihydro-1(2H)-quinolinyl(4-methoxyphenyl)methanone
CID 710667
N-((2S,4R)-1-(3-methoxybenzoyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylacetamide
CID 7097680
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 10340555
3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N-(4-methoxy-phenyl)-N-methyl-benzamide
CID 11081612
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 937377
3-[(4-Methoxyphenyl)amino]-2-piperidylnaphthalene-1,4-dione
CID 1389332
3-(4-(4-Methoxyphenyl)-1-piperazinyl)-1-(2-naphthyl)-1-propanone
CID 3490010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 44582112) is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is COc1ccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WGQZGJCCZRWHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-29-22-10-8-21(9-11-22)26-18-16-25(17-19-26)13-4-5-14-27-15-12-20-6-2-3-7-23(20)24(27)28/h2-3,6-11H,4-5,12-19H2,1H3.
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 393.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44582112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).