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

C29H48N2O — CID 166129815

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
InChIInChI=1S/C25H36N2O.2C2H6/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;2*1-2/h4,6-7,9,11,13,22,24H,3,5,8,10,12,14-19H2,1-2H3;2*1-2H3/b7-4-,20-11+;;
InChIKeyQZHHBBUYVNBNEW-SOFSCAQDSA-N
MW440.72 g/mol
LogP7.44
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 166129815) has the molecular formula C29H48N2O and a molecular weight of 440.72 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 CID166129815
Molecular FormulaC29H48N2O
Molecular Weight440.72 g/mol
Exact Mass440.38
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
InChIInChI=1S/C25H36N2O.2C2H6/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;2*1-2/h4,6-7,9,11,13,22,24H,3,5,8,10,12,14-19H2,1-2H3;2*1-2H3/b7-4-,20-11+;;
InChIKeyQZHHBBUYVNBNEW-SOFSCAQDSA-N
XLogP7.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 57.44
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 166129815) 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.
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 QZHHBBUYVNBNEW-SOFSCAQDSA-N. The full InChI is InChI=1S/C25H36N2O.2C2H6/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;2*1-2/h4,6-7,9,11,13,22,24H,3,5,8,10,12,14-19H2,1-2H3;2*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 440.72 g/mol, XLogP of 7.44, 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 166129815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).