8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione

C25H25N3O2 — CID 58342258

IUPAC8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione
SMILESC=C(C)C(=O)CCCCCC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1
InChIInChI=1S/C25H25N3O2/c1-18(2)24(29)8-4-3-5-9-25(30)23-12-22(16-28-17-23)21-11-20(14-27-15-21)19-7-6-10-26-13-19/h6-7,10-17H,1,3-5,8-9H2,2H3
InChIKeyFDDSKJDTDSNGNJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.48
Rot. Bonds10

About 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione

8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione (PubChem CID 58342258) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione.

Molecular Properties

Compound Name8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione
PubChem CID58342258
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione
SMILESC=C(C)C(=O)CCCCCC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1
InChIInChI=1S/C25H25N3O2/c1-18(2)24(29)8-4-3-5-9-25(30)23-12-22(16-28-17-23)21-11-20(14-27-15-21)19-7-6-10-26-13-19/h6-7,10-17H,1,3-5,8-9H2,2H3
InChIKeyFDDSKJDTDSNGNJ-UHFFFAOYSA-N
XLogP5.48
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Metyrapone
CID 4174
4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone
CID 47289
4-Benzoylpyridine
CID 26731
Phenyl-3-pyridinylmethanone
CID 21540
(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
Ethanedione, di-3-pyridinyl-
CID 260384
7-Amino-2-(pyridin-2-yl)quinoline-5,8-dione
CID 21771691
gamma-Oxo-3-pyridinebutanal
CID 115084
1-(Pyridin-3-yl)butan-1-one
CID 459502
Di-3-pyridinylmethanone
CID 298471
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridinyl)-
CID 68495

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione?
The IUPAC name of 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione (CID 58342258) is 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione.
What is the SMILES notation for 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione?
The canonical SMILES for 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione is C=C(C)C(=O)CCCCCC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.
What is the InChIKey of 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione?
The InChIKey is FDDSKJDTDSNGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-18(2)24(29)8-4-3-5-9-25(30)23-12-22(16-28-17-23)21-11-20(14-27-15-21)19-7-6-10-26-13-19/h6-7,10-17H,1,3-5,8-9H2,2H3.
What are the key properties of 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione?
8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione has a molecular weight of 399.49 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione is sourced from PubChem (CID 58342258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).