5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C40H53N5O7 — CID 170085874

About 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 170085874) has the molecular formula C40H53N5O7 and a molecular weight of 715.89 g/mol. Its IUPAC name is 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 170085874
• Molecular Formula: C40H53N5O7
• Molecular Weight: 715.89 g/mol
• Exact Mass: 715.39
• IUPAC Name: 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C1CC2C=Nc3cc(OCC(C)(C)CCC(C)(C)CCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(CO)N5N)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C40H53N5O7/c1-24-13-26-19-42-29-17-35(33(49-7)15-27(29)37(47)43(26)20-24)52-23-40(5,6)10-9-39(3,4)11-12-51-36-18-30-28(16-34(36)50-8)38(48)44-21-25(2)14-31(44)32(22-46)45(30)41/h15-19,26,31-32,46H,1-2,9-14,20-23,41H2,3-8H3
• InChIKey: ZVDINTVAWSTKMR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 139.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.89
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 170085874) is 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1CC2C=Nc3cc(OCC(C)(C)CCC(C)(C)CCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(CO)N5N)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is ZVDINTVAWSTKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O7/c1-24-13-26-19-42-29-17-35(33(49-7)15-27(29)37(47)43(26)20-24)52-23-40(5,6)10-9-39(3,4)11-12-51-36-18-30-28(16-34(36)50-8)38(48)44-21-25(2)14-31(44)32(22-46)45(30)41/h15-19,26,31-32,46H,1-2,9-14,20-23,41H2,3-8H3.

What are the key properties of 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 715.89 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-(hydroxymethyl)-2-methoxy-3-[7-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]-3,3,6,6-tetramethylheptoxy]-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 170085874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).