(5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C25H31ClN2O6 — CID 23838893

About (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23838893) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23838893
• Molecular Formula: C25H31ClN2O6
• Molecular Weight: 490.98 g/mol
• Exact Mass: 490.19
• IUPAC Name: (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12O3)c1ccccc1Cl
• InChI: InChI=1S/C25H31ClN2O6/c1-3-13-27(17-10-6-5-9-16(17)26)22(31)20-25-12-11-24(2,34-25)19(23(32)33)18(25)21(30)28(20)14-7-4-8-15-29/h3,5-6,9-10,18-20,29H,1,4,7-8,11-15H2,2H3,(H,32,33)/t18-,19-,20?,24+,25?/m0/s1
• InChIKey: LSGMULVQKRLJKO-AQSYCGSKSA-N
• XLogP: 2.87
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.98
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23838893) is (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(C)CCC12O3)c1ccccc1Cl.

What is the InChIKey of (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is LSGMULVQKRLJKO-AQSYCGSKSA-N. The full InChI is InChI=1S/C25H31ClN2O6/c1-3-13-27(17-10-6-5-9-16(17)26)22(31)20-25-12-11-24(2,34-25)19(23(32)33)18(25)21(30)28(20)14-7-4-8-15-29/h3,5-6,9-10,18-20,29H,1,4,7-8,11-15H2,2H3,(H,32,33)/t18-,19-,20?,24+,25?/m0/s1.

What are the key properties of (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 490.98 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23838893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).