N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C17H23N3O4S — CID 53369297

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCC1CC2C=CC1C2)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C17H23N3O4S/c21-16-4-3-15(19-20(16)14-5-6-25(23,24)10-14)17(22)18-9-13-8-11-1-2-12(13)7-11/h1-2,11-14H,3-10H2,(H,18,22)
InChIKeyLCARHFBRMFETSR-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.48
Rot. Bonds4

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 53369297) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID53369297
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCC1CC2C=CC1C2)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C17H23N3O4S/c21-16-4-3-15(19-20(16)14-5-6-25(23,24)10-14)17(22)18-9-13-8-11-1-2-12(13)7-11/h1-2,11-14H,3-10H2,(H,18,22)
InChIKeyLCARHFBRMFETSR-UHFFFAOYSA-N
XLogP0.48
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 53369297) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is O=C(NCC1CC2C=CC1C2)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is LCARHFBRMFETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-16-4-3-15(19-20(16)14-5-6-25(23,24)10-14)17(22)18-9-13-8-11-1-2-12(13)7-11/h1-2,11-14H,3-10H2,(H,18,22).
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 53369297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).