ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C29H46N2O — CID 166129754

IUPACethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESC=C/C=C\C(=C/C=C)N1C(=O)CCC2CN(CC/C(C=C)=C/C=C\C)CCC21.CC.CC
InChIInChI=1S/C25H34N2O.2C2H6/c1-5-9-12-21(8-4)16-18-26-19-17-24-22(20-26)14-15-25(28)27(24)23(11-7-3)13-10-6-2;2*1-2/h5-13,22,24H,2-4,14-20H2,1H3;2*1-2H3/b9-5-,13-10-,21-12+,23-11+;;
InChIKeyRMGPYGSRNJTABN-ZOHJWRKMSA-N
MW438.70 g/mol
LogP7.24
Rot. Bonds9

About ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 166129754) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Nameethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID166129754
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC Nameethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESC=C/C=C\C(=C/C=C)N1C(=O)CCC2CN(CC/C(C=C)=C/C=C\C)CCC21.CC.CC
InChIInChI=1S/C25H34N2O.2C2H6/c1-5-9-12-21(8-4)16-18-26-19-17-24-22(20-26)14-15-25(28)27(24)23(11-7-3)13-10-6-2;2*1-2/h5-13,22,24H,2-4,14-20H2,1H3;2*1-2H3/b9-5-,13-10-,21-12+,23-11+;;
InChIKeyRMGPYGSRNJTABN-ZOHJWRKMSA-N
XLogP7.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.24
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;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 166129754) is ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is C=C/C=C\C(=C/C=C)N1C(=O)CCC2CN(CC/C(C=C)=C/C=C\C)CCC21.CC.CC.
What is the InChIKey of ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RMGPYGSRNJTABN-ZOHJWRKMSA-N. The full InChI is InChI=1S/C25H34N2O.2C2H6/c1-5-9-12-21(8-4)16-18-26-19-17-24-22(20-26)14-15-25(28)27(24)23(11-7-3)13-10-6-2;2*1-2/h5-13,22,24H,2-4,14-20H2,1H3;2*1-2H3/b9-5-,13-10-,21-12+,23-11+;;.
What are the key properties of ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 438.70 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 166129754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).