(6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C19H24N2O7 — CID 130327895

About (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 130327895) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 130327895
• Molecular Formula: C19H24N2O7
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.16
• IUPAC Name: (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: C=C1C[C@H]2C(O)N(C(=O)O)c3cc(OCCCOC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C19H24N2O7/c1-11-7-14-18(23)21(19(24)25)13-9-16(28-6-4-5-26-2)15(27-3)8-12(13)17(22)20(14)10-11/h8-9,14,18,23H,1,4-7,10H2,2-3H3,(H,24,25)/t14-,18?/m0/s1
• InChIKey: ZURNAWWVPOOAOZ-PIVQAISJSA-N
• XLogP: 1.70
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
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 (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 130327895) is (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

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

The canonical SMILES for (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is C=C1C[C@H]2C(O)N(C(=O)O)c3cc(OCCCOC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is ZURNAWWVPOOAOZ-PIVQAISJSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-11-7-14-18(23)21(19(24)25)13-9-16(28-6-4-5-26-2)15(27-3)8-12(13)17(22)20(14)10-11/h8-9,14,18,23H,1,4-7,10H2,2-3H3,(H,24,25)/t14-,18?/m0/s1.

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

(6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 130327895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).