ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one

C31H54N2O — CID 166129797

IUPACethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one
SMILESC=C/C(=C\C=C/C)CCN1CCC2C(CC3=C(C=CCC3)N2C(=O)CCC)C1.CC.CC.CC
InChIInChI=1S/C25H36N2O.3C2H6/c1-4-7-11-20(6-3)14-16-26-17-15-24-22(19-26)18-21-12-8-9-13-23(21)27(24)25(28)10-5-2;3*1-2/h4,6-7,9,11,13,22,24H,3,5,8,10,12,14-19H2,1-2H3;3*1-2H3/b7-4-,20-11+;;;
InChIKeyLNBCALWUMMEKDF-YNBRARSISA-N
MW470.79 g/mol
LogP8.47
Rot. Bonds7

About ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one

ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one (PubChem CID 166129797) has the molecular formula C31H54N2O and a molecular weight of 470.79 g/mol. Its IUPAC name is ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one.

Molecular Properties

Compound Nameethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one
PubChem CID166129797
Molecular FormulaC31H54N2O
Molecular Weight470.79 g/mol
Exact Mass470.42
IUPAC Nameethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one
SMILESC=C/C(=C\C=C/C)CCN1CCC2C(CC3=C(C=CCC3)N2C(=O)CCC)C1.CC.CC.CC
InChIInChI=1S/C25H36N2O.3C2H6/c1-4-7-11-20(6-3)14-16-26-17-15-24-22(19-26)18-21-12-8-9-13-23(21)27(24)25(28)10-5-2;3*1-2/h4,6-7,9,11,13,22,24H,3,5,8,10,12,14-19H2,1-2H3;3*1-2H3/b7-4-,20-11+;;;
InChIKeyLNBCALWUMMEKDF-YNBRARSISA-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;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one?
The IUPAC name of ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one (CID 166129797) is ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one.
What is the SMILES notation for ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one?
The canonical SMILES for ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one is C=C/C(=C\C=C/C)CCN1CCC2C(CC3=C(C=CCC3)N2C(=O)CCC)C1.CC.CC.CC.
What is the InChIKey of ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one?
The InChIKey is LNBCALWUMMEKDF-YNBRARSISA-N. The full InChI is InChI=1S/C25H36N2O.3C2H6/c1-4-7-11-20(6-3)14-16-26-17-15-24-22(19-26)18-21-12-8-9-13-23(21)27(24)25(28)10-5-2;3*1-2/h4,6-7,9,11,13,22,24H,3,5,8,10,12,14-19H2,1-2H3;3*1-2H3/b7-4-,20-11+;;;.
What are the key properties of ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one?
ethane;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-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;1-[2-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1,3,4,4a,8,9,10,10a-octahydrobenzo[b][1,6]naphthyridin-5-yl]butan-1-one is sourced from PubChem (CID 166129797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).