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

C20H30N2O3 — CID 66794415

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione
SMILESO=C1CCN(C(=O)CCCCC(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C20H30N2O3/c23-18-10-13-21(14-11-18)19(24)7-3-4-8-20(25)22-12-9-16-5-1-2-6-17(16)15-22/h6,16H,1-5,7-15H2
InChIKeyMWLVXDFNSSKNNH-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.70
Rot. Bonds5

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione (PubChem CID 66794415) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione
PubChem CID66794415
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione
SMILESO=C1CCN(C(=O)CCCCC(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C20H30N2O3/c23-18-10-13-21(14-11-18)19(24)7-3-4-8-20(25)22-12-9-16-5-1-2-6-17(16)15-22/h6,16H,1-5,7-15H2
InChIKeyMWLVXDFNSSKNNH-UHFFFAOYSA-N
XLogP2.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione (CID 66794415) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione is O=C1CCN(C(=O)CCCCC(=O)N2CCC3CCCC=C3C2)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione?
The InChIKey is MWLVXDFNSSKNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-18-10-13-21(14-11-18)19(24)7-3-4-8-20(25)22-12-9-16-5-1-2-6-17(16)15-22/h6,16H,1-5,7-15H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione has a molecular weight of 346.47 g/mol, XLogP of 2.70, 5 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)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 66794415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).