1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

C16H25N3O2 — CID 66795086

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C16H25N3O2/c1-17-8-10-18(11-9-17)15(20)16(21)19-7-6-13-4-2-3-5-14(13)12-19/h5,13H,2-4,6-12H2,1H3
InChIKeyFQNGZGFNGABKCN-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.72
Rot. Bonds

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 66795086) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID66795086
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCN1CCN(C(=O)C(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C16H25N3O2/c1-17-8-10-18(11-9-17)15(20)16(21)19-7-6-13-4-2-3-5-14(13)12-19/h5,13H,2-4,6-12H2,1H3
InChIKeyFQNGZGFNGABKCN-UHFFFAOYSA-N
XLogP0.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 66795086) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is CN1CCN(C(=O)C(=O)N2CCC3CCCC=C3C2)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is FQNGZGFNGABKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-17-8-10-18(11-9-17)15(20)16(21)19-7-6-13-4-2-3-5-14(13)12-19/h5,13H,2-4,6-12H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 291.39 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 66795086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).