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

C34H44N4O6 — CID 138713294

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

(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 138713294) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 138713294
• Molecular Formula: C34H44N4O6
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.33
• IUPAC Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C1C[C@H]2CNc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(C)(C)C[C@H]4CN5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C34H44N4O6/c1-21-11-22-17-35-26-14-30(28(41-4)12-24(26)32(39)37(22)19-21)43-9-7-6-8-10-44-31-15-27-25(13-29(31)42-5)33(40)38-20-34(2,3)16-23(38)18-36-27/h12-15,22-23,35-36H,1,6-11,16-20H2,2-5H3/t22-,23-/m0/s1
• InChIKey: CSARMRBPKUFVOW-GOTSBHOMSA-N
• XLogP: 5.19
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 138713294) is (6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1C[C@H]2CNc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(C)(C)C[C@H]4CN5)c(OC)cc3C(=O)N2C1.

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

The InChIKey is CSARMRBPKUFVOW-GOTSBHOMSA-N. The full InChI is InChI=1S/C34H44N4O6/c1-21-11-22-17-35-26-14-30(28(41-4)12-24(26)32(39)37(22)19-21)43-9-7-6-8-10-44-31-15-27-25(13-29(31)42-5)33(40)38-20-34(2,3)16-23(38)18-36-27/h12-15,22-23,35-36H,1,6-11,16-20H2,2-5H3/t22-,23-/m0/s1.

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

(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 604.75 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 138713294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).