(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C25H32N2O7 — CID 23951123

About (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23951123) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23951123
• Molecular Formula: C25H32N2O7
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.22
• IUPAC Name: (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(CC)CCC12O3)c1ccc(OC)cc1
• InChI: InChI=1S/C25H32N2O7/c1-4-13-26(16-7-9-17(33-3)10-8-16)22(30)20-25-12-11-24(5-2,34-25)19(23(31)32)18(25)21(29)27(20)14-6-15-28/h4,7-10,18-20,28H,1,5-6,11-15H2,2-3H3,(H,31,32)/t18-,19+,20?,24-,25?/m0/s1
• InChIKey: DZOCBNLEBCACIO-PVPYTQRPSA-N
• XLogP: 1.84
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
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 (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23951123) is (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(CC)CCC12O3)c1ccc(OC)cc1.

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

The InChIKey is DZOCBNLEBCACIO-PVPYTQRPSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-4-13-26(16-7-9-17(33-3)10-8-16)22(30)20-25-12-11-24(5-2,34-25)19(23(31)32)18(25)21(29)27(20)14-6-15-28/h4,7-10,18-20,28H,1,5-6,11-15H2,2-3H3,(H,31,32)/t18-,19+,20?,24-,25?/m0/s1.

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

(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23951123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).