prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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

C28H43N3O7 — CID 23867137

About prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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

prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 23867137) has the molecular formula C28H43N3O7 and a molecular weight of 533.67 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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: prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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: 23867137
• Molecular Formula: C28H43N3O7
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.31
• IUPAC Name: prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C28H43N3O7/c1-4-11-30(14-13-29-15-19-36-20-16-29)25(34)23-28-10-9-27(3,38-28)22(26(35)37-18-5-2)21(28)24(33)31(23)12-7-6-8-17-32/h4-5,21-23,32H,1-2,6-20H2,3H3/t21-,22-,23?,27+,28?/m0/s1
• InChIKey: ZEHTVVAHUZCGSD-VUEAGESLSA-N
• XLogP: 0.99
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 23867137) is prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@@]1(C)O3.

What is the InChIKey of prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 ZEHTVVAHUZCGSD-VUEAGESLSA-N. The full InChI is InChI=1S/C28H43N3O7/c1-4-11-30(14-13-29-15-19-36-20-16-29)25(34)23-28-10-9-27(3,38-28)22(26(35)37-18-5-2)21(28)24(33)31(23)12-7-6-8-17-32/h4-5,21-23,32H,1-2,6-20H2,3H3/t21-,22-,23?,27+,28?/m0/s1.

What are the key properties of prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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?

prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 533.67 g/mol, XLogP of 0.99, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 23867137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).