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

C23H34N2O2 — CID 66794589

IUPAC1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21
InChIInChI=1S/C23H34N2O2/c26-22(24-16-6-10-18-8-1-3-12-20(18)24)14-5-15-23(27)25-17-7-11-19-9-2-4-13-21(19)25/h12-13,18-19H,1-11,14-17H2
InChIKeyZBIVRPSPBQEDRU-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.77
Rot. Bonds4

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

1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione (PubChem CID 66794589) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
PubChem CID66794589
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21
InChIInChI=1S/C23H34N2O2/c26-22(24-16-6-10-18-8-1-3-12-20(18)24)14-5-15-23(27)25-17-7-11-19-9-2-4-13-21(19)25/h12-13,18-19H,1-11,14-17H2
InChIKeyZBIVRPSPBQEDRU-UHFFFAOYSA-N
XLogP4.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione?
The IUPAC name of 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione (CID 66794589) is 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21.
What is the InChIKey of 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione?
The InChIKey is ZBIVRPSPBQEDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c26-22(24-16-6-10-18-8-1-3-12-20(18)24)14-5-15-23(27)25-17-7-11-19-9-2-4-13-21(19)25/h12-13,18-19H,1-11,14-17H2.
What are the key properties of 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione?
1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione has a molecular weight of 370.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).