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

C24H31N3O2 — CID 44582140

IUPAC2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-29-22-9-6-8-21(19-22)26-17-15-25(16-18-26)12-4-5-13-27-14-11-20-7-2-3-10-23(20)24(27)28/h2-3,6-10,19H,4-5,11-18H2,1H3
InChIKeyCTWAEGZNMNTFST-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.30
Rot. Bonds7

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

2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44582140) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44582140
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-29-22-9-6-8-21(19-22)26-17-15-25(16-18-26)12-4-5-13-27-14-11-20-7-2-3-10-23(20)24(27)28/h2-3,6-10,19H,4-5,11-18H2,1H3
InChIKeyCTWAEGZNMNTFST-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

AR-C-239
CID 609483
7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899503
3,4-dihydro-1(2H)-quinolinyl(4-methoxyphenyl)methanone
CID 710667
1-(4-Ethoxybenzoyl)-4-phenylpiperazine
CID 710515
2-cyclohexyl-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
CID 22334090
Tetra-hydro-isoquinoline derivative 3
CID 137653313
N-(3-Methoxy-phenyl)-4-(4-phenyl-piperazin-1-ylmethyl)-benzamide
CID 653541
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 10340555
N-(3-methoxyphenyl)-2-phenylbenzamide
CID 976228
Tetra-hydro-isoquinoline derivative 2
CID 46829772
Tetra-hydro-isoquinoline derivative 4
CID 137652717
2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one
CID 25256816

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 44582140) is 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is COc1cccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is CTWAEGZNMNTFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-29-22-9-6-8-21(19-22)26-17-15-25(16-18-26)12-4-5-13-27-14-11-20-7-2-3-10-23(20)24(27)28/h2-3,6-10,19H,4-5,11-18H2,1H3.
What are the key properties of 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
2-[4-[4-(3-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-(3-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44582140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).