13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

C25H32ClN5O3SSi — CID 172721372

IUPAC13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESC[Si](C)(C)CCOCn1c(=O)c2cnc3[nH]ccc3c2n(C2CCCCN2Cc2ccc(Cl)s2)c1=O
InChIInChI=1S/C25H32ClN5O3SSi/c1-36(2,3)13-12-34-16-30-24(32)19-14-28-23-18(9-10-27-23)22(19)31(25(30)33)21-6-4-5-11-29(21)15-17-7-8-20(26)35-17/h7-10,14,21H,4-6,11-13,15-16H2,1-3H3,(H,27,28)
InChIKeyGOEKPXTZHNGOKQ-UHFFFAOYSA-N
MW546.17 g/mol
LogP5.25
Rot. Bonds8

About 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (PubChem CID 172721372) has the molecular formula C25H32ClN5O3SSi and a molecular weight of 546.17 g/mol. Its IUPAC name is 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
PubChem CID172721372
Molecular FormulaC25H32ClN5O3SSi
Molecular Weight546.17 g/mol
Exact Mass545.17
IUPAC Name13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESC[Si](C)(C)CCOCn1c(=O)c2cnc3[nH]ccc3c2n(C2CCCCN2Cc2ccc(Cl)s2)c1=O
InChIInChI=1S/C25H32ClN5O3SSi/c1-36(2,3)13-12-34-16-30-24(32)19-14-28-23-18(9-10-27-23)22(19)31(25(30)33)21-6-4-5-11-29(21)15-17-7-8-20(26)35-17/h7-10,14,21H,4-6,11-13,15-16H2,1-3H3,(H,27,28)
InChIKeyGOEKPXTZHNGOKQ-UHFFFAOYSA-N
XLogP5.25
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.17
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (CID 172721372) is 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is C[Si](C)(C)CCOCn1c(=O)c2cnc3[nH]ccc3c2n(C2CCCCN2Cc2ccc(Cl)s2)c1=O.
What is the InChIKey of 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is GOEKPXTZHNGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3SSi/c1-36(2,3)13-12-34-16-30-24(32)19-14-28-23-18(9-10-27-23)22(19)31(25(30)33)21-6-4-5-11-29(21)15-17-7-8-20(26)35-17/h7-10,14,21H,4-6,11-13,15-16H2,1-3H3,(H,27,28).
What are the key properties of 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 546.17 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 172721372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).