[3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone

C27H29Cl2N3O2 — CID 143178848

IUPAC[3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCCC(/C=C/C=C(Cl)\C=C(/C)Cl)=C\Nc1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cn1
InChIInChI=1S/C27H29Cl2N3O2/c1-3-21(6-4-9-25(29)16-20(2)28)18-30-26-11-10-24(19-31-26)22-7-5-8-23(17-22)27(33)32-12-14-34-15-13-32/h4-11,16-19H,3,12-15H2,1-2H3,(H,30,31)/b6-4+,20-16+,21-18+,25-9+
InChIKeyFFFPALHQYSWVAO-PFOXONFNSA-N
MW498.45 g/mol
LogP6.75
Rot. Bonds8

About [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone

[3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 143178848) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
PubChem CID143178848
Molecular FormulaC27H29Cl2N3O2
Molecular Weight498.45 g/mol
Exact Mass497.16
IUPAC Name[3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCCC(/C=C/C=C(Cl)\C=C(/C)Cl)=C\Nc1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cn1
InChIInChI=1S/C27H29Cl2N3O2/c1-3-21(6-4-9-25(29)16-20(2)28)18-30-26-11-10-24(19-31-26)22-7-5-8-23(17-22)27(33)32-12-14-34-15-13-32/h4-11,16-19H,3,12-15H2,1-2H3,(H,30,31)/b6-4+,20-16+,21-18+,25-9+
InChIKeyFFFPALHQYSWVAO-PFOXONFNSA-N
XLogP6.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone (CID 143178848) is [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone is CCC(/C=C/C=C(Cl)\C=C(/C)Cl)=C\Nc1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cn1.
What is the InChIKey of [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is FFFPALHQYSWVAO-PFOXONFNSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c1-3-21(6-4-9-25(29)16-20(2)28)18-30-26-11-10-24(19-31-26)22-7-5-8-23(17-22)27(33)32-12-14-34-15-13-32/h4-11,16-19H,3,12-15H2,1-2H3,(H,30,31)/b6-4+,20-16+,21-18+,25-9+.
What are the key properties of [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
[3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 498.45 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[(1E,3E,5E,7E)-6,8-dichloro-2-ethylnona-1,3,5,7-tetraenyl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 143178848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).