3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C50H56N6O7 — CID 146659068

About 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 146659068) has the molecular formula C50H56N6O7 and a molecular weight of 853.03 g/mol. Its IUPAC name is 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 146659068
• Molecular Formula: C50H56N6O7
• Molecular Weight: 853.03 g/mol
• Exact Mass: 852.42
• IUPAC Name: 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: CCC(C)(COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(NN)cc3)CC1C=N2)CC(C)(CC)COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)cc3)CC1C=N2
• InChI: InChI=1S/C50H56N6O7/c1-8-49(3,29-62-45-22-41-39(20-43(45)60-6)47(57)55-26-33(18-36(55)24-52-41)31-10-14-35(54-51)15-11-31)28-50(4,9-2)30-63-46-23-42-40(21-44(46)61-7)48(58)56-27-34(19-37(56)25-53-42)32-12-16-38(59-5)17-13-32/h10-17,20-27,36-37,54H,8-9,18-19,28-30,51H2,1-7H3
• InChIKey: CAYQKGJMRIVPSU-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 149.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.03
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 146659068) is 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCC(C)(COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(NN)cc3)CC1C=N2)CC(C)(CC)COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)cc3)CC1C=N2.

What is the InChIKey of 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is CAYQKGJMRIVPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N6O7/c1-8-49(3,29-62-45-22-41-39(20-43(45)60-6)47(57)55-26-33(18-36(55)24-52-41)31-10-14-35(54-51)15-11-31)28-50(4,9-2)30-63-46-23-42-40(21-44(46)61-7)48(58)56-27-34(19-37(56)25-53-42)32-12-16-38(59-5)17-13-32/h10-17,20-27,36-37,54H,8-9,18-19,28-30,51H2,1-7H3.

What are the key properties of 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 853.03 g/mol, XLogP of 9.62, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 146659068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).