methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C24H27N5O2S2 — CID 118474971

IUPACmethyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccsc3)nc(SCCCN3CCCCC3)c12
InChIInChI=1S/C24H27N5O2S2/c1-31-24(30)17-13-18-21(25-14-17)20-22(26-18)27-19(12-16-6-11-32-15-16)28-23(20)33-10-5-9-29-7-3-2-4-8-29/h6,11,13-15H,2-5,7-10,12H2,1H3,(H,26,27,28)
InChIKeyQDGIIBQAWWKMEH-UHFFFAOYSA-N
MW481.65 g/mol
LogP4.91
Rot. Bonds8

About methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 118474971) has the molecular formula C24H27N5O2S2 and a molecular weight of 481.65 g/mol. Its IUPAC name is methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
PubChem CID118474971
Molecular FormulaC24H27N5O2S2
Molecular Weight481.65 g/mol
Exact Mass481.16
IUPAC Namemethyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccsc3)nc(SCCCN3CCCCC3)c12
InChIInChI=1S/C24H27N5O2S2/c1-31-24(30)17-13-18-21(25-14-17)20-22(26-18)27-19(12-16-6-11-32-15-16)28-23(20)33-10-5-9-29-7-3-2-4-8-29/h6,11,13-15H,2-5,7-10,12H2,1H3,(H,26,27,28)
InChIKeyQDGIIBQAWWKMEH-UHFFFAOYSA-N
XLogP4.91
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The IUPAC name of methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 118474971) is methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.
What is the SMILES notation for methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The canonical SMILES for methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccsc3)nc(SCCCN3CCCCC3)c12.
What is the InChIKey of methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The InChIKey is QDGIIBQAWWKMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S2/c1-31-24(30)17-13-18-21(25-14-17)20-22(26-18)27-19(12-16-6-11-32-15-16)28-23(20)33-10-5-9-29-7-3-2-4-8-29/h6,11,13-15H,2-5,7-10,12H2,1H3,(H,26,27,28).
What are the key properties of methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate has a molecular weight of 481.65 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 118474971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).