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

C21H30N2O2 — CID 66795054

IUPAC1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21
InChIInChI=1S/C21H30N2O2/c24-20(22-13-5-9-16-7-1-3-11-18(16)22)15-21(25)23-14-6-10-17-8-2-4-12-19(17)23/h11-12,16-17H,1-10,13-15H2
InChIKeyYIWWMRINSRSNHB-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.99
Rot. Bonds2

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

1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione (PubChem CID 66795054) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
PubChem CID66795054
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21
InChIInChI=1S/C21H30N2O2/c24-20(22-13-5-9-16-7-1-3-11-18(16)22)15-21(25)23-14-6-10-17-8-2-4-12-19(17)23/h11-12,16-17H,1-10,13-15H2
InChIKeyYIWWMRINSRSNHB-UHFFFAOYSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione (CID 66795054) is 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione is O=C(CC(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21.
What is the InChIKey of 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione?
The InChIKey is YIWWMRINSRSNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-20(22-13-5-9-16-7-1-3-11-18(16)22)15-21(25)23-14-6-10-17-8-2-4-12-19(17)23/h11-12,16-17H,1-10,13-15H2.
What are the key properties of 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione?
1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione has a molecular weight of 342.48 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione is sourced from PubChem (CID 66795054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).