ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H45N3O7 — CID 23978304

About ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978304) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23978304
• Molecular Formula: C28H45N3O7
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.33
• IUPAC Name: ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3
• InChI: InChI=1S/C28H45N3O7/c1-6-10-30(12-11-29-13-15-36-16-14-29)25(34)23-28-9-8-27(5,38-28)22(26(35)37-7-2)21(28)24(33)31(23)20(18-32)17-19(3)4/h6,19-23,32H,1,7-18H2,2-5H3/t20-,21+,22+,23?,27-,28?/m1/s1
• InChIKey: BAHHIFBLNLTZNW-WVLVXJLNSA-N
• XLogP: 1.07
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978304) is ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCN1CCOCC1)C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3.

What is the InChIKey of ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is BAHHIFBLNLTZNW-WVLVXJLNSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-6-10-30(12-11-29-13-15-36-16-14-29)25(34)23-28-9-8-27(5,38-28)22(26(35)37-7-2)21(28)24(33)31(23)20(18-32)17-19(3)4/h6,19-23,32H,1,7-18H2,2-5H3/t20-,21+,22+,23?,27-,28?/m1/s1.

What are the key properties of ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 535.68 g/mol, XLogP of 1.07, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).