(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C43H42N4O7 — CID 126589858

About (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 126589858) has the molecular formula C43H42N4O7 and a molecular weight of 726.83 g/mol. Its IUPAC name is (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 126589858
• Molecular Formula: C43H42N4O7
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.31
• IUPAC Name: (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: CCC(C)C(=O)/C=C(/COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1CN2
• InChI: InChI=1S/C43H42N4O7/c1-5-25(2)37(48)14-26(23-53-40-19-33-31(17-38(40)51-3)42(49)46-29(21-44-33)15-27-10-6-8-12-35(27)46)24-54-41-20-34-32(18-39(41)52-4)43(50)47-30(22-45-34)16-28-11-7-9-13-36(28)47/h6-14,17-21,25,29-30,45H,5,15-16,22-24H2,1-4H3/b26-14-/t25?,29-,30-/m0/s1
• InChIKey: JWNDZGMCIGVKMM-REQQARSMSA-N
• XLogP: 6.99
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 126589858) is (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is CCC(C)C(=O)/C=C(/COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1CN2.

What is the InChIKey of (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is JWNDZGMCIGVKMM-REQQARSMSA-N. The full InChI is InChI=1S/C43H42N4O7/c1-5-25(2)37(48)14-26(23-53-40-19-33-31(17-38(40)51-3)42(49)46-29(21-44-33)15-27-10-6-8-12-35(27)46)24-54-41-20-34-32(18-39(41)52-4)43(50)47-30(22-45-34)16-28-11-7-9-13-36(28)47/h6-14,17-21,25,29-30,45H,5,15-16,22-24H2,1-4H3/b26-14-/t25?,29-,30-/m0/s1.

What are the key properties of (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 726.83 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126589858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).