1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one

C26H35N3O2 — CID 25107517

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
SMILESCOc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C26H35N3O2/c1-31-25-12-7-6-11-24(25)28-19-17-27(18-20-28)15-8-2-3-13-26(30)29-16-14-22-9-4-5-10-23(22)21-29/h4-7,9-12H,2-3,8,13-21H2,1H3
InChIKeyFHJHQELIOHZJNR-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.96
Rot. Bonds8

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one (PubChem CID 25107517) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
PubChem CID25107517
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
SMILESCOc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C26H35N3O2/c1-31-25-12-7-6-11-24(25)28-19-17-27(18-20-28)15-8-2-3-13-26(30)29-16-14-22-9-4-5-10-23(22)21-29/h4-7,9-12H,2-3,8,13-21H2,1H3
InChIKeyFHJHQELIOHZJNR-UHFFFAOYSA-N
XLogP3.96
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one (CID 25107517) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one is COc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one?
The InChIKey is FHJHQELIOHZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-31-25-12-7-6-11-24(25)28-19-17-27(18-20-28)15-8-2-3-13-26(30)29-16-14-22-9-4-5-10-23(22)21-29/h4-7,9-12H,2-3,8,13-21H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one has a molecular weight of 421.59 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 25107517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).