(6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C30H34N4O7 — CID 155215562

About (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 155215562) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 155215562
• Molecular Formula: C30H34N4O7
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C1CC2CNc3cc(OCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C30H34N4O7/c1-16-7-18-13-31-21-11-26(24(38-3)9-19(21)29(36)33(18)14-16)40-5-6-41-27-12-22-20(10-25(27)39-4)30(37)34-15-17(2)8-23(34)28(35)32-22/h9-12,18,23,28,31-32,35H,1-2,5-8,13-15H2,3-4H3/t18?,23-,28-/m0/s1
• InChIKey: XFOQQWOQYMBYSA-WZKMGOFOSA-N
• XLogP: 2.87
• TPSA: 121.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 155215562) is (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1CC2CNc3cc(OCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is XFOQQWOQYMBYSA-WZKMGOFOSA-N. The full InChI is InChI=1S/C30H34N4O7/c1-16-7-18-13-31-21-11-26(24(38-3)9-19(21)29(36)33(18)14-16)40-5-6-41-27-12-22-20(10-25(27)39-4)30(37)34-15-17(2)8-23(34)28(35)32-22/h9-12,18,23,28,31-32,35H,1-2,5-8,13-15H2,3-4H3/t18?,23-,28-/m0/s1.

What are the key properties of (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 562.62 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 155215562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).