1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione

C63H77N7O14 — CID 159952207

About 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione

1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione (PubChem CID 159952207) has the molecular formula C63H77N7O14 and a molecular weight of 1156.34 g/mol. Its IUPAC name is 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione
• PubChem CID: 159952207
• Molecular Formula: C63H77N7O14
• Molecular Weight: 1156.34 g/mol
• Exact Mass: 1155.55
• IUPAC Name: 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione
• SMILES: C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(N5CCN(CCCCC(=O)CCOCCOCCOCCOCCCC(=O)CCN6C(=O)C=CC6=O)CC5)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C63H77N7O14/c1-43-28-48-37-64-54-35-58(56(77-3)33-52(54)62(75)69(48)39-43)83-41-45-30-46(42-84-59-36-55-53(34-57(59)78-4)63(76)70-40-44(2)29-49(70)38-65-55)32-47(31-45)67-18-16-66(17-19-67)14-6-5-8-51(72)13-21-80-23-25-82-27-26-81-24-22-79-20-7-9-50(71)12-15-68-60(73)10-11-61(68)74/h10-11,30-38,48-49H,1-2,5-9,12-29,39-42H2,3-4H3/t48-,49-/m0/s1
• InChIKey: ZBENNQLONGSXFH-GTMCEHENSA-N
• XLogP: 6.82
• TPSA: 217.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.34
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione (CID 159952207) is 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione is C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(N5CCN(CCCCC(=O)CCOCCOCCOCCOCCCC(=O)CCN6C(=O)C=CC6=O)CC5)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione?

The InChIKey is ZBENNQLONGSXFH-GTMCEHENSA-N. The full InChI is InChI=1S/C63H77N7O14/c1-43-28-48-37-64-54-35-58(56(77-3)33-52(54)62(75)69(48)39-43)83-41-45-30-46(42-84-59-36-55-53(34-57(59)78-4)63(76)70-40-44(2)29-49(70)38-65-55)32-47(31-45)67-18-16-66(17-19-67)14-6-5-8-51(72)13-21-80-23-25-82-27-26-81-24-22-79-20-7-9-50(71)12-15-68-60(73)10-11-61(68)74/h10-11,30-38,48-49H,1-2,5-9,12-29,39-42H2,3-4H3/t48-,49-/m0/s1.

What are the key properties of 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione?

1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione has a molecular weight of 1156.34 g/mol, XLogP of 6.82, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 159952207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).