2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid

C17H18N4O3S — CID 53369120

IUPAC2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid
SMILESCc1cc(N2CCCCC2)nc2sc3c(=O)n(CC(=O)O)cnc3c12
InChIInChI=1S/C17H18N4O3S/c1-10-7-11(20-5-3-2-4-6-20)19-16-13(10)14-15(25-16)17(24)21(9-18-14)8-12(22)23/h7,9H,2-6,8H2,1H3,(H,22,23)
InChIKeyOBCSZCRWHQFQAF-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.39
Rot. Bonds3

About 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid

2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid (PubChem CID 53369120) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid.

Molecular Properties

Compound Name2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid
PubChem CID53369120
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid
SMILESCc1cc(N2CCCCC2)nc2sc3c(=O)n(CC(=O)O)cnc3c12
InChIInChI=1S/C17H18N4O3S/c1-10-7-11(20-5-3-2-4-6-20)19-16-13(10)14-15(25-16)17(24)21(9-18-14)8-12(22)23/h7,9H,2-6,8H2,1H3,(H,22,23)
InChIKeyOBCSZCRWHQFQAF-UHFFFAOYSA-N
XLogP2.39
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid?
The IUPAC name of 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid (CID 53369120) is 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid.
What is the SMILES notation for 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid?
The canonical SMILES for 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid is Cc1cc(N2CCCCC2)nc2sc3c(=O)n(CC(=O)O)cnc3c12.
What is the InChIKey of 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid?
The InChIKey is OBCSZCRWHQFQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-7-11(20-5-3-2-4-6-20)19-16-13(10)14-15(25-16)17(24)21(9-18-14)8-12(22)23/h7,9H,2-6,8H2,1H3,(H,22,23).
What are the key properties of 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid?
2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid has a molecular weight of 358.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid is sourced from PubChem (CID 53369120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).