ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one

C31H54N2O — CID 166129748

IUPACethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one
SMILESC=C/C=C\C=C(/C)CCN1CCC(N2C(=O)C(CC)CC3=CCCC=C32)CC1.CC.CC.CC
InChIInChI=1S/C25H36N2O.3C2H6/c1-4-6-7-10-20(3)13-16-26-17-14-23(15-18-26)27-24-12-9-8-11-22(24)19-21(5-2)25(27)28;3*1-2/h4,6-7,10-12,21,23H,1,5,8-9,13-19H2,2-3H3;3*1-2H3/b7-6-,20-10+;;;
InChIKeyLCCKXIORLCHMMB-GOFSIQADSA-N
MW470.79 g/mol
LogP8.47
Rot. Bonds7

About ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one

ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one (PubChem CID 166129748) has the molecular formula C31H54N2O and a molecular weight of 470.79 g/mol. Its IUPAC name is ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one.

Molecular Properties

Compound Nameethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one
PubChem CID166129748
Molecular FormulaC31H54N2O
Molecular Weight470.79 g/mol
Exact Mass470.42
IUPAC Nameethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one
SMILESC=C/C=C\C=C(/C)CCN1CCC(N2C(=O)C(CC)CC3=CCCC=C32)CC1.CC.CC.CC
InChIInChI=1S/C25H36N2O.3C2H6/c1-4-6-7-10-20(3)13-16-26-17-14-23(15-18-26)27-24-12-9-8-11-22(24)19-21(5-2)25(27)28;3*1-2/h4,6-7,10-12,21,23H,1,5,8-9,13-19H2,2-3H3;3*1-2H3/b7-6-,20-10+;;;
InChIKeyLCCKXIORLCHMMB-GOFSIQADSA-N
XLogP8.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.79
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one?
The IUPAC name of ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one (CID 166129748) is ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one.
What is the SMILES notation for ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one?
The canonical SMILES for ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one is C=C/C=C\C=C(/C)CCN1CCC(N2C(=O)C(CC)CC3=CCCC=C32)CC1.CC.CC.CC.
What is the InChIKey of ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one?
The InChIKey is LCCKXIORLCHMMB-GOFSIQADSA-N. The full InChI is InChI=1S/C25H36N2O.3C2H6/c1-4-6-7-10-20(3)13-16-26-17-14-23(15-18-26)27-24-12-9-8-11-22(24)19-21(5-2)25(27)28;3*1-2/h4,6-7,10-12,21,23H,1,5,8-9,13-19H2,2-3H3;3*1-2H3/b7-6-,20-10+;;;.
What are the key properties of ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one?
ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one has a molecular weight of 470.79 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-1-[1-[(3E,5Z)-3-methylocta-3,5,7-trienyl]piperidin-4-yl]-3,4,6,7-tetrahydroquinolin-2-one is sourced from PubChem (CID 166129748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).