1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione

C24H34N2O3 — CID 66794398

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione
SMILESO=C1CCN(C(=O)CCCCC(=O)N2CCCC3CCCC=C32)C2=CCCCC12
InChIInChI=1S/C24H34N2O3/c27-22-15-17-26(21-12-4-2-10-19(21)22)24(29)14-6-5-13-23(28)25-16-7-9-18-8-1-3-11-20(18)25/h11-12,18-19H,1-10,13-17H2
InChIKeyUVBBZDDZKALMDA-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.34
Rot. Bonds5

About 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione (PubChem CID 66794398) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione
PubChem CID66794398
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione
SMILESO=C1CCN(C(=O)CCCCC(=O)N2CCCC3CCCC=C32)C2=CCCCC12
InChIInChI=1S/C24H34N2O3/c27-22-15-17-26(21-12-4-2-10-19(21)22)24(29)14-6-5-13-23(28)25-16-7-9-18-8-1-3-11-20(18)25/h11-12,18-19H,1-10,13-17H2
InChIKeyUVBBZDDZKALMDA-UHFFFAOYSA-N
XLogP4.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione (CID 66794398) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione is O=C1CCN(C(=O)CCCCC(=O)N2CCCC3CCCC=C32)C2=CCCCC12.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione?
The InChIKey is UVBBZDDZKALMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c27-22-15-17-26(21-12-4-2-10-19(21)22)24(29)14-6-5-13-23(28)25-16-7-9-18-8-1-3-11-20(18)25/h11-12,18-19H,1-10,13-17H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione has a molecular weight of 398.55 g/mol, XLogP of 4.34, 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-2H-quinolin-1-yl)-6-(4-oxo-2,3,4a,5,6,7-hexahydroquinolin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 66794398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).