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

C17H27N3O2 — CID 66794748

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
SMILESCN1CCN(C(=O)CC(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C17H27N3O2/c1-18-8-10-19(11-9-18)16(21)12-17(22)20-7-6-14-4-2-3-5-15(14)13-20/h5,14H,2-4,6-13H2,1H3
InChIKeyGASCUIQZBPBUNX-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.11
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione (PubChem CID 66794748) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
PubChem CID66794748
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
SMILESCN1CCN(C(=O)CC(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C17H27N3O2/c1-18-8-10-19(11-9-18)16(21)12-17(22)20-7-6-14-4-2-3-5-15(14)13-20/h5,14H,2-4,6-13H2,1H3
InChIKeyGASCUIQZBPBUNX-UHFFFAOYSA-N
XLogP1.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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)-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione (CID 66794748) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione is CN1CCN(C(=O)CC(=O)N2CCC3CCCC=C3C2)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is GASCUIQZBPBUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-18-8-10-19(11-9-18)16(21)12-17(22)20-7-6-14-4-2-3-5-15(14)13-20/h5,14H,2-4,6-13H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 305.42 g/mol, XLogP of 1.11, 2 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)-3-(4-methylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 66794748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).