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

C34H42N5O8P — CID 134566351

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

(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 134566351) has the molecular formula C34H42N5O8P and a molecular weight of 679.71 g/mol. Its IUPAC name is (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 134566351
• Molecular Formula: C34H42N5O8P
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.28
• IUPAC Name: (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C1C[C@H]2CNc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)NCCO)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C34H42N5O8P/c1-21-11-23-17-35-27-15-31(29(44-3)13-25(27)33(41)38(23)19-21)46-7-9-48(43,37-5-6-40)10-8-47-32-16-28-26(14-30(32)45-4)34(42)39-20-22(2)12-24(39)18-36-28/h13-17,23-24,36,40H,1-2,5-12,18-20H2,3-4H3,(H,37,43)/t23-,24-,48?/m0/s1
• InChIKey: JMDUSPIFLRJYIF-HDZJHQHNSA-N
• XLogP: 3.70
• TPSA: 151.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 134566351) is (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1C[C@H]2CNc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)NCCO)c(OC)cc3C(=O)N2C1.

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

The InChIKey is JMDUSPIFLRJYIF-HDZJHQHNSA-N. The full InChI is InChI=1S/C34H42N5O8P/c1-21-11-23-17-35-27-15-31(29(44-3)13-25(27)33(41)38(23)19-21)46-7-9-48(43,37-5-6-40)10-8-47-32-16-28-26(14-30(32)45-4)34(42)39-20-22(2)12-24(39)18-36-28/h13-17,23-24,36,40H,1-2,5-12,18-20H2,3-4H3,(H,37,43)/t23-,24-,48?/m0/s1.

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

(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 679.71 g/mol, XLogP of 3.70, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 134566351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).