N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide

C21H26N4O3S — CID 126486744

IUPACN-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
SMILESCC1CC2=CC(Oc3cc4nnc(NS(=O)(=O)C5CC5)n4cc3C3CC3)C(C2)C1
InChIInChI=1S/C21H26N4O3S/c1-12-6-13-8-15(7-12)18(9-13)28-19-10-20-22-23-21(24-29(26,27)16-4-5-16)25(20)11-17(19)14-2-3-14/h9-12,14-16,18H,2-8H2,1H3,(H,23,24)
InChIKeyGVIGGMHUMUIXFH-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.63
Rot. Bonds6

About N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide

N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide (PubChem CID 126486744) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
PubChem CID126486744
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
SMILESCC1CC2=CC(Oc3cc4nnc(NS(=O)(=O)C5CC5)n4cc3C3CC3)C(C2)C1
InChIInChI=1S/C21H26N4O3S/c1-12-6-13-8-15(7-12)18(9-13)28-19-10-20-22-23-21(24-29(26,27)16-4-5-16)25(20)11-17(19)14-2-3-14/h9-12,14-16,18H,2-8H2,1H3,(H,23,24)
InChIKeyGVIGGMHUMUIXFH-UHFFFAOYSA-N
XLogP3.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide (CID 126486744) is N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide is CC1CC2=CC(Oc3cc4nnc(NS(=O)(=O)C5CC5)n4cc3C3CC3)C(C2)C1.
What is the InChIKey of N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide?
The InChIKey is GVIGGMHUMUIXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-12-6-13-8-15(7-12)18(9-13)28-19-10-20-22-23-21(24-29(26,27)16-4-5-16)25(20)11-17(19)14-2-3-14/h9-12,14-16,18H,2-8H2,1H3,(H,23,24).
What are the key properties of N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide?
N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 126486744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).