prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H33ClN2O6 — CID 23752154

About prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23752154) has the molecular formula C27H33ClN2O6 and a molecular weight of 517.02 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23752154
• Molecular Formula: C27H33ClN2O6
• Molecular Weight: 517.02 g/mol
• Exact Mass: 516.20
• IUPAC Name: prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C27H33ClN2O6/c1-5-13-29(21-17(3)9-7-10-18(21)28)24(33)22-27-12-11-26(4,36-27)20(25(34)35-16-6-2)19(27)23(32)30(22)14-8-15-31/h5-7,9-10,19-20,22,31H,1-2,8,11-16H2,3-4H3/t19-,20-,22?,26+,27?/m0/s1
• InChIKey: PMZYQHONXHITDZ-RPALSARSSA-N
• XLogP: 3.04
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.02
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23752154) is prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@@]1(C)O3.

What is the InChIKey of prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is PMZYQHONXHITDZ-RPALSARSSA-N. The full InChI is InChI=1S/C27H33ClN2O6/c1-5-13-29(21-17(3)9-7-10-18(21)28)24(33)22-27-12-11-26(4,36-27)20(25(34)35-16-6-2)19(27)23(32)30(22)14-8-15-31/h5-7,9-10,19-20,22,31H,1-2,8,11-16H2,3-4H3/t19-,20-,22?,26+,27?/m0/s1.

What are the key properties of prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 517.02 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23752154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).