N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide

C30H40N4O5S — CID 57046423

IUPACN'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1ccc(C2=C(NNS(=O)(=O)c3ccc(C)cc3)CCN([C@@H]3CCCC[C@H]3N3CCCC3)C2=O)cc1OC
InChIInChI=1S/C30H40N4O5S/c1-21-10-13-23(14-11-21)40(36,37)32-31-24-16-19-34(26-9-5-4-8-25(26)33-17-6-7-18-33)30(35)29(24)22-12-15-27(38-2)28(20-22)39-3/h10-15,20,25-26,31-32H,4-9,16-19H2,1-3H3/t25-,26-/m1/s1
InChIKeyYBVKLFXLTKFBDP-CLJLJLNGSA-N
MW568.74 g/mol
LogP3.85
Rot. Bonds9

About N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide

N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 57046423) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide
PubChem CID57046423
Molecular FormulaC30H40N4O5S
Molecular Weight568.74 g/mol
Exact Mass568.27
IUPAC NameN'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1ccc(C2=C(NNS(=O)(=O)c3ccc(C)cc3)CCN([C@@H]3CCCC[C@H]3N3CCCC3)C2=O)cc1OC
InChIInChI=1S/C30H40N4O5S/c1-21-10-13-23(14-11-21)40(36,37)32-31-24-16-19-34(26-9-5-4-8-25(26)33-17-6-7-18-33)30(35)29(24)22-12-15-27(38-2)28(20-22)39-3/h10-15,20,25-26,31-32H,4-9,16-19H2,1-3H3/t25-,26-/m1/s1
InChIKeyYBVKLFXLTKFBDP-CLJLJLNGSA-N
XLogP3.85
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]piperidine-2,4-dione
CID 18655775
1-cyclooctyl-3-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564327
N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide
CID 57114259
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methoxy-5-methylsulfonylbenzamide
CID 10523842
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 1088323
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-(3,4-dimethoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 71301921
4-methyl-N-(1-methylpiperidin-2-yl)benzenesulfonamide
CID 57066316
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564830
1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581459

Frequently Asked Questions

What is the IUPAC name of N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide (CID 57046423) is N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide is COc1ccc(C2=C(NNS(=O)(=O)c3ccc(C)cc3)CCN([C@@H]3CCCC[C@H]3N3CCCC3)C2=O)cc1OC.
What is the InChIKey of N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is YBVKLFXLTKFBDP-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-21-10-13-23(14-11-21)40(36,37)32-31-24-16-19-34(26-9-5-4-8-25(26)33-17-6-7-18-33)30(35)29(24)22-12-15-27(38-2)28(20-22)39-3/h10-15,20,25-26,31-32H,4-9,16-19H2,1-3H3/t25-,26-/m1/s1.
What are the key properties of N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide?
N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 568.74 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3,4-dimethoxyphenyl)-6-oxo-1-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]-2,3-dihydropyridin-4-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 57046423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).