2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid

C31H34N2O6S — CID 78137166

IUPAC2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid
SMILESCc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)CCCCS(N)(=O)=O)C(=O)O
InChIInChI=1S/C31H34N2O6S/c1-19-18-21-8-4-5-9-22(21)27(23-10-11-24-26-20(13-16-38-24)12-15-33-28(23)26)25(19)29(30(34)35)39-31(2,3)14-6-7-17-40(32,36)37/h4-5,8-12,15,18,29H,6-7,13-14,16-17H2,1-3H3,(H,34,35)(H2,32,36,37)
InChIKeyCQSYGDRRXSICLM-UHFFFAOYSA-N
MW562.69 g/mol
LogP5.68
Rot. Bonds10

About 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid

2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid (PubChem CID 78137166) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid
PubChem CID78137166
Molecular FormulaC31H34N2O6S
Molecular Weight562.69 g/mol
Exact Mass562.21
IUPAC Name2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid
SMILESCc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)CCCCS(N)(=O)=O)C(=O)O
InChIInChI=1S/C31H34N2O6S/c1-19-18-21-8-4-5-9-22(21)27(23-10-11-24-26-20(13-16-38-24)12-15-33-28(23)26)25(19)29(30(34)35)39-31(2,3)14-6-7-17-40(32,36)37/h4-5,8-12,15,18,29H,6-7,13-14,16-17H2,1-3H3,(H,34,35)(H2,32,36,37)
InChIKeyCQSYGDRRXSICLM-UHFFFAOYSA-N
XLogP5.68
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid (CID 78137166) is 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid is Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)CCCCS(N)(=O)=O)C(=O)O.
What is the InChIKey of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid?
The InChIKey is CQSYGDRRXSICLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-19-18-21-8-4-5-9-22(21)27(23-10-11-24-26-20(13-16-38-24)12-15-33-28(23)26)25(19)29(30(34)35)39-31(2,3)14-6-7-17-40(32,36)37/h4-5,8-12,15,18,29H,6-7,13-14,16-17H2,1-3H3,(H,34,35)(H2,32,36,37).
What are the key properties of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid?
2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid has a molecular weight of 562.69 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methyl-6-sulfamoylhexan-2-yl)oxyacetic acid is sourced from PubChem (CID 78137166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).