1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one

C37H43N7O2 — CID 143616874

IUPAC1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one
SMILESCCCCCCC(=O)c1cccc(/C(N)=C/C=C(\N)c2cccc(-c3ccc(-c4cccc(C(=O)CCCCCC)n4)nn3)n2)n1
InChIInChI=1S/C37H43N7O2/c1-3-5-7-9-20-36(45)34-18-12-15-29(41-34)27(39)23-22-26(38)28-14-11-16-30(40-28)32-24-25-33(44-43-32)31-17-13-19-35(42-31)37(46)21-10-8-6-4-2/h11-19,22-25H,3-10,20-21,38-39H2,1-2H3/b26-22-,27-23-
InChIKeyHMADFEBDRFIXQI-VDUNRZOZSA-N
MW617.80 g/mol
LogP7.60
Rot. Bonds17

About 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one

1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one (PubChem CID 143616874) has the molecular formula C37H43N7O2 and a molecular weight of 617.80 g/mol. Its IUPAC name is 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one.

Molecular Properties

Compound Name1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one
PubChem CID143616874
Molecular FormulaC37H43N7O2
Molecular Weight617.80 g/mol
Exact Mass617.35
IUPAC Name1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one
SMILESCCCCCCC(=O)c1cccc(/C(N)=C/C=C(\N)c2cccc(-c3ccc(-c4cccc(C(=O)CCCCCC)n4)nn3)n2)n1
InChIInChI=1S/C37H43N7O2/c1-3-5-7-9-20-36(45)34-18-12-15-29(41-34)27(39)23-22-26(38)28-14-11-16-30(40-28)32-24-25-33(44-43-32)31-17-13-19-35(42-31)37(46)21-10-8-6-4-2/h11-19,22-25H,3-10,20-21,38-39H2,1-2H3/b26-22-,27-23-
InChIKeyHMADFEBDRFIXQI-VDUNRZOZSA-N
XLogP7.60
TPSA150.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-pentanoyl-2-pyridinyl)pentan-1-one
CID 169018185
methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate
CID 24950528
1-pyridin-2-ylhexan-1-one
CID 556347
1-(4-aminoquinolin-2-yl)nonan-1-one
CID 116603523
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-N-[6-(undecanoylamino)-2-pyridinyl]-6-N-[6-[[6-[[6-(undecanoylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]pyridine-2,6-dicarboxamide
CID 101146659
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
N-[6-(tridecanoylamino)-2-pyridinyl]tridecanamide
CID 11038419
2-N,2-N,6-N,6-N-tetrahexylpyridine-2,6-dicarboxamide
CID 4094249
N-[6-(undecanoylamino)-2-pyridinyl]dodecanamide
CID 101442784
1-(6-methoxypyridazin-3-yl)undecan-1-one
CID 103373382
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one?
The IUPAC name of 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one (CID 143616874) is 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one.
What is the SMILES notation for 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one?
The canonical SMILES for 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one is CCCCCCC(=O)c1cccc(/C(N)=C/C=C(\N)c2cccc(-c3ccc(-c4cccc(C(=O)CCCCCC)n4)nn3)n2)n1.
What is the InChIKey of 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one?
The InChIKey is HMADFEBDRFIXQI-VDUNRZOZSA-N. The full InChI is InChI=1S/C37H43N7O2/c1-3-5-7-9-20-36(45)34-18-12-15-29(41-34)27(39)23-22-26(38)28-14-11-16-30(40-28)32-24-25-33(44-43-32)31-17-13-19-35(42-31)37(46)21-10-8-6-4-2/h11-19,22-25H,3-10,20-21,38-39H2,1-2H3/b26-22-,27-23-.
What are the key properties of 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one?
1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one has a molecular weight of 617.80 g/mol, XLogP of 7.60, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1Z,3Z)-1,4-diamino-4-[6-[6-(6-heptanoyl-2-pyridinyl)pyridazin-3-yl]-2-pyridinyl]buta-1,3-dienyl]-2-pyridinyl]heptan-1-one is sourced from PubChem (CID 143616874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).