4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid

C17H17BrClN3O4S — CID 156507115

IUPAC4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CC2CSc3c(Br)c(Cl)cc4c(=O)[nH]c(=O)n2c34)CC1
InChIInChI=1S/C17H17BrClN3O4S/c18-12-11(19)6-10-13-14(12)27-7-9(22(13)16(24)20-15(10)23)5-8-1-3-21(4-2-8)17(25)26/h6,8-9H,1-5,7H2,(H,25,26)(H,20,23,24)
InChIKeyJMKIUSXUYGQYJV-UHFFFAOYSA-N
MW474.76 g/mol
LogP3.53
Rot. Bonds2

About 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid

4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 156507115) has the molecular formula C17H17BrClN3O4S and a molecular weight of 474.76 g/mol. Its IUPAC name is 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid
PubChem CID156507115
Molecular FormulaC17H17BrClN3O4S
Molecular Weight474.76 g/mol
Exact Mass472.98
IUPAC Name4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CC2CSc3c(Br)c(Cl)cc4c(=O)[nH]c(=O)n2c34)CC1
InChIInChI=1S/C17H17BrClN3O4S/c18-12-11(19)6-10-13-14(12)27-7-9(22(13)16(24)20-15(10)23)5-8-1-3-21(4-2-8)17(25)26/h6,8-9H,1-5,7H2,(H,25,26)(H,20,23,24)
InChIKeyJMKIUSXUYGQYJV-UHFFFAOYSA-N
XLogP3.53
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.76
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid (CID 156507115) is 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CC2CSc3c(Br)c(Cl)cc4c(=O)[nH]c(=O)n2c34)CC1.
What is the InChIKey of 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is JMKIUSXUYGQYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3O4S/c18-12-11(19)6-10-13-14(12)27-7-9(22(13)16(24)20-15(10)23)5-8-1-3-21(4-2-8)17(25)26/h6,8-9H,1-5,7H2,(H,25,26)(H,20,23,24).
What are the key properties of 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid?
4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 474.76 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-bromo-7-chloro-2,4-dioxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 156507115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).