[4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C45H54IN5O8 — CID 155372310

About [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 155372310) has the molecular formula C45H54IN5O8 and a molecular weight of 919.86 g/mol. Its IUPAC name is [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 155372310
• Molecular Formula: C45H54IN5O8
• Molecular Weight: 919.86 g/mol
• Exact Mass: 919.30
• IUPAC Name: [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1CC2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(C)C[C@H]4[C@H](CC)N5C(=O)OCc4ccc(NCCI)cc4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C45H54IN5O8/c1-6-36-38-19-29(3)26-50(38)44(53)34-21-40(56-5)42(23-37(34)51(36)45(54)59-27-30-10-12-31(13-11-30)47-15-14-46)58-17-9-7-8-16-57-41-22-35-33(20-39(41)55-4)43(52)49-25-28(2)18-32(49)24-48-35/h10-13,20-24,29,32,36,38,47H,2,6-9,14-19,25-27H2,1,3-5H3/t29?,32?,36-,38-/m0/s1
• InChIKey: OWIADIGOSQPMPJ-PSWLJFPASA-N
• XLogP: 8.45
• TPSA: 131.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.86
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 155372310) is [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1CC2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(C)C[C@H]4[C@H](CC)N5C(=O)OCc4ccc(NCCI)cc4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is OWIADIGOSQPMPJ-PSWLJFPASA-N. The full InChI is InChI=1S/C45H54IN5O8/c1-6-36-38-19-29(3)26-50(38)44(53)34-21-40(56-5)42(23-37(34)51(36)45(54)59-27-30-10-12-31(13-11-30)47-15-14-46)58-17-9-7-8-16-57-41-22-35-33(20-39(41)55-4)43(52)49-25-28(2)18-32(49)24-48-35/h10-13,20-24,29,32,36,38,47H,2,6-9,14-19,25-27H2,1,3-5H3/t29?,32?,36-,38-/m0/s1.

What are the key properties of [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 919.86 g/mol, XLogP of 8.45, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-iodoethylamino)phenyl]methyl (6S,6aS)-6-ethyl-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 155372310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).