prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C22H28N2O6 — CID 89334051

About prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 89334051) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 89334051
• Molecular Formula: C22H28N2O6
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.19
• IUPAC Name: prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC)c(OC)cc2C(=O)N2CC(=C)C[C@H]2[C@@H]1O
• InChI: InChI=1S/C22H28N2O6/c1-5-7-9-29-19-12-16-15(11-18(19)28-4)20(25)23-13-14(3)10-17(23)21(26)24(16)22(27)30-8-6-2/h6,11-12,17,21,26H,2-3,5,7-10,13H2,1,4H3/t17-,21-/m0/s1
• InChIKey: ZTTPMGPMPSPDJP-UWJYYQICSA-N
• XLogP: 3.11
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 89334051) is prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC)c(OC)cc2C(=O)N2CC(=C)C[C@H]2[C@@H]1O.

What is the InChIKey of prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ZTTPMGPMPSPDJP-UWJYYQICSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-5-7-9-29-19-12-16-15(11-18(19)28-4)20(25)23-13-14(3)10-17(23)21(26)24(16)22(27)30-8-6-2/h6,11-12,17,21,26H,2-3,5,7-10,13H2,1,4H3/t17-,21-/m0/s1.

What are the key properties of prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 89334051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).