methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate

C24H25N3O3 — CID 24950528

IUPACmethyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIInChI=1S/C24H25N3O3/c1-30-24(29)22-14-9-13-19(25-22)20-16-17-21(27-26-20)23(28)15-8-3-2-5-10-18-11-6-4-7-12-18/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3
InChIKeyWWKFGEWOWBTGQA-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.70
Rot. Bonds10

About methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate

methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate (PubChem CID 24950528) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate
PubChem CID24950528
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namemethyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIInChI=1S/C24H25N3O3/c1-30-24(29)22-14-9-13-19(25-22)20-16-17-21(27-26-20)23(28)15-8-3-2-5-10-18-11-6-4-7-12-18/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3
InChIKeyWWKFGEWOWBTGQA-UHFFFAOYSA-N
XLogP4.70
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate
CID 24949077
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
methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate
CID 114408903
methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
CID 91346041
methyl 6-(2-methylphenyl)pyridine-2-carboxylate
CID 117222230
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate
CID 143530578
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
15-phenylpentadecanoic acid
CID 2737151
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
N-methyl-9-phenylnonanamide
CID 118028570

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate (CID 24950528) is methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1.
What is the InChIKey of methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate?
The InChIKey is WWKFGEWOWBTGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-30-24(29)22-14-9-13-19(25-22)20-16-17-21(27-26-20)23(28)15-8-3-2-5-10-18-11-6-4-7-12-18/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3.
What are the key properties of methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate?
methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 24950528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).