methyl 13-(3-piperidin-1-ylpropylamino)-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

C24H28N6O2S — CID 118474987

IUPACmethyl 13-(3-piperidin-1-ylpropylamino)-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(NCCCN3CCCCC3)c12
InChIInChI=1S/C24H28N6O2S/c1-32-24(31)17-13-18-21(26-14-17)20-22(25-7-5-10-30-8-3-2-4-9-30)28-19(29-23(20)27-18)12-16-6-11-33-15-16/h6,11,13-15H,2-5,7-10,12H2,1H3,(H2,25,27,28,29)
InChIKeyPNBOMXGMQPWHAF-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.23
Rot. Bonds8

About methyl 13-(3-piperidin-1-ylpropylamino)-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-ylpropylamino)-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 118474987) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is methyl 13-(3-piperidin-1-ylpropylamino)-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-ylpropylamino)-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 CID118474987
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Namemethyl 13-(3-piperidin-1-ylpropylamino)-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(NCCCN3CCCCC3)c12
InChIInChI=1S/C24H28N6O2S/c1-32-24(31)17-13-18-21(26-14-17)20-22(25-7-5-10-30-8-3-2-4-9-30)28-19(29-23(20)27-18)12-16-6-11-33-15-16/h6,11,13-15H,2-5,7-10,12H2,1H3,(H2,25,27,28,29)
InChIKeyPNBOMXGMQPWHAF-UHFFFAOYSA-N
XLogP4.23
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 13-(3-piperidin-1-ylpropylamino)-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-ylpropylamino)-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-ylpropylamino)-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 118474987) is methyl 13-(3-piperidin-1-ylpropylamino)-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-ylpropylamino)-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-ylpropylamino)-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(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 13-(3-piperidin-1-ylpropylamino)-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 PNBOMXGMQPWHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-32-24(31)17-13-18-21(26-14-17)20-22(25-7-5-10-30-8-3-2-4-9-30)28-19(29-23(20)27-18)12-16-6-11-33-15-16/h6,11,13-15H,2-5,7-10,12H2,1H3,(H2,25,27,28,29).
What are the key properties of methyl 13-(3-piperidin-1-ylpropylamino)-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-ylpropylamino)-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 464.60 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-(3-piperidin-1-ylpropylamino)-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 118474987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).