ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate

C56H64N6O9 — CID 142287124

About ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate

ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate (PubChem CID 142287124) has the molecular formula C56H64N6O9 and a molecular weight of 965.16 g/mol. Its IUPAC name is ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate.

Molecular Properties

• Compound Name: ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate
• PubChem CID: 142287124
• Molecular Formula: C56H64N6O9
• Molecular Weight: 965.16 g/mol
• Exact Mass: 964.47
• IUPAC Name: ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate
• SMILES: CC.CC.CNc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)CC5C=N6)cc4N=CC3C2)cc1.CNc1ccc(COC=O)cc1
• InChI: InChI=1S/C43H41N5O7.C9H11NO2.2C2H6/c1-44-30-10-6-26(7-11-30)28-16-31-22-45-36-20-40(38(52-3)18-34(36)42(49)47(31)24-28)54-14-5-15-55-41-21-37-35(19-39(41)53-4)43(50)48-25-29(17-32(48)23-46-37)27-8-12-33(51-2)13-9-27;1-10-9-4-2-8(3-5-9)6-12-7-11;2*1-2/h6-13,18-25,31-32,44H,5,14-17H2,1-4H3;2-5,7,10H,6H2,1H3;2*1-2H3
• InChIKey: JKDGDDCBXWDSHK-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 161.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.16
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate?

The IUPAC name of ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate (CID 142287124) is ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate.

What is the SMILES notation for ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate?

The canonical SMILES for ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate is CC.CC.CNc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)CC5C=N6)cc4N=CC3C2)cc1.CNc1ccc(COC=O)cc1.

What is the InChIKey of ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate?

The InChIKey is JKDGDDCBXWDSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N5O7.C9H11NO2.2C2H6/c1-44-30-10-6-26(7-11-30)28-16-31-22-45-36-20-40(38(52-3)18-34(36)42(49)47(31)24-28)54-14-5-15-55-41-21-37-35(19-39(41)53-4)43(50)48-25-29(17-32(48)23-46-37)27-8-12-33(51-2)13-9-27;1-10-9-4-2-8(3-5-9)6-12-7-11;2*1-2/h6-13,18-25,31-32,44H,5,14-17H2,1-4H3;2-5,7,10H,6H2,1H3;2*1-2H3.

What are the key properties of ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate?

ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate has a molecular weight of 965.16 g/mol, XLogP of 11.00, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;[4-(methylamino)phenyl]methyl formate is sourced from PubChem (CID 142287124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).