3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide

C28H32ClN3O3 — CID 71202341

IUPAC3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(-c2ccc(=O)n(C3CCC(C)(c4cccc(Cl)c4)CC3)n2)c1
InChIInChI=1S/C28H32ClN3O3/c1-28(22-8-4-9-23(29)19-22)14-12-24(13-15-28)32-26(33)11-10-25(31-32)20-6-3-7-21(18-20)27(34)30-16-5-17-35-2/h3-4,6-11,18-19,24H,5,12-17H2,1-2H3,(H,30,34)
InChIKeyLYXPGTOASLQOGE-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.40
Rot. Bonds8

About 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide

3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide (PubChem CID 71202341) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
PubChem CID71202341
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(-c2ccc(=O)n(C3CCC(C)(c4cccc(Cl)c4)CC3)n2)c1
InChIInChI=1S/C28H32ClN3O3/c1-28(22-8-4-9-23(29)19-22)14-12-24(13-15-28)32-26(33)11-10-25(31-32)20-6-3-7-21(18-20)27(34)30-16-5-17-35-2/h3-4,6-11,18-19,24H,5,12-17H2,1-2H3,(H,30,34)
InChIKeyLYXPGTOASLQOGE-UHFFFAOYSA-N
XLogP5.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 70296288
2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
CID 71202333
ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate
CID 70296708
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
1-(3-chlorophenyl)-N-(3-methoxypropyl)-3-phenylpyrazole-5-carboxamide
CID 4561302
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
CID 71184626
tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 69044890
N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
CID 122559398
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 3224474
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
CID 70297090
3-(5-chloro-2-pyridinyl)-N-(3-cyclopentyloxypropyl)benzamide
CID 118770666
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide (CID 71202341) is 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cccc(-c2ccc(=O)n(C3CCC(C)(c4cccc(Cl)c4)CC3)n2)c1.
What is the InChIKey of 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide?
The InChIKey is LYXPGTOASLQOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-28(22-8-4-9-23(29)19-22)14-12-24(13-15-28)32-26(33)11-10-25(31-32)20-6-3-7-21(18-20)27(34)30-16-5-17-35-2/h3-4,6-11,18-19,24H,5,12-17H2,1-2H3,(H,30,34).
What are the key properties of 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide?
3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide has a molecular weight of 494.04 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 71202341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).