ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate

C24H34N4O4S — CID 166753429

IUPACethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2C=O)nn1COCCS(C)(C)C
InChIInChI=1S/C24H34N4O4S/c1-5-32-24(30)22-12-20(26-28(22)16-31-8-9-33(2,3)4)11-17-6-7-23(25-21(17)15-29)27-13-18-10-19(18)14-27/h6-7,12,15,18-19H,5,8-11,13-14,16H2,1-4H3
InChIKeyKOINZBGPVSXJED-UHFFFAOYSA-N
MW474.63 g/mol
LogP2.98
Rot. Bonds11

About ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate

ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate (PubChem CID 166753429) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate
PubChem CID166753429
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Nameethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2C=O)nn1COCCS(C)(C)C
InChIInChI=1S/C24H34N4O4S/c1-5-32-24(30)22-12-20(26-28(22)16-31-8-9-33(2,3)4)11-17-6-7-23(25-21(17)15-29)27-13-18-10-19(18)14-27/h6-7,12,15,18-19H,5,8-11,13-14,16H2,1-4H3
InChIKeyKOINZBGPVSXJED-UHFFFAOYSA-N
XLogP2.98
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate (CID 166753429) is ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2C=O)nn1COCCS(C)(C)C.
What is the InChIKey of ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate?
The InChIKey is KOINZBGPVSXJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-5-32-24(30)22-12-20(26-28(22)16-31-8-9-33(2,3)4)11-17-6-7-23(25-21(17)15-29)27-13-18-10-19(18)14-27/h6-7,12,15,18-19H,5,8-11,13-14,16H2,1-4H3.
What are the key properties of ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate?
ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 2.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 166753429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).