2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one

C25H33N3O2 — CID 44582187

IUPAC2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCCN2CCc3ccccc3C2=O)CC1
InChIInChI=1S/C25H33N3O2/c1-30-24-12-6-5-11-23(24)27-19-17-26(18-20-27)14-7-2-8-15-28-16-13-21-9-3-4-10-22(21)25(28)29/h3-6,9-12H,2,7-8,13-20H2,1H3
InChIKeyNQKMYRGFSYIPHF-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.69
Rot. Bonds8

About 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one

2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44582187) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44582187
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCCN2CCc3ccccc3C2=O)CC1
InChIInChI=1S/C25H33N3O2/c1-30-24-12-6-5-11-23(24)27-19-17-26(18-20-27)14-7-2-8-15-28-16-13-21-9-3-4-10-22(21)25(28)29/h3-6,9-12H,2,7-8,13-20H2,1H3
InChIKeyNQKMYRGFSYIPHF-UHFFFAOYSA-N
XLogP3.69
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.69
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

2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
CID 139612892
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 54578263
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride
CID 19881087
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
CID 139624835
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfonyl]-2,3-dihydroindole
CID 22058044
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 19972356
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one (CID 44582187) is 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one is COc1ccccc1N1CCN(CCCCCN2CCc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NQKMYRGFSYIPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-30-24-12-6-5-11-23(24)27-19-17-26(18-20-27)14-7-2-8-15-28-16-13-21-9-3-4-10-22(21)25(28)29/h3-6,9-12H,2,7-8,13-20H2,1H3.
What are the key properties of 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one?
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 407.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44582187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).