(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C53H56N4O9 — CID 126589692

About (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 126589692) has the molecular formula C53H56N4O9 and a molecular weight of 893.05 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 126589692
• Molecular Formula: C53H56N4O9
• Molecular Weight: 893.05 g/mol
• Exact Mass: 892.40
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(OC(C)(C)CCOC(C)(C)CC(C)=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C53H56N4O9/c1-32(58)27-53(4,5)65-17-16-52(2,3)66-39-19-33(30-63-48-25-42-40(23-46(48)61-6)50(59)56-37(28-54-42)21-35-12-8-10-14-44(35)56)18-34(20-39)31-64-49-26-43-41(24-47(49)62-7)51(60)57-38(29-55-43)22-36-13-9-11-15-45(36)57/h8-15,18-20,23-26,28,37-38,55H,16-17,21-22,27,29-31H2,1-7H3/t37-,38-/m0/s1
• InChIKey: HTVVQUBLEWTIFW-UWXQCODUSA-N
• XLogP: 9.47
• TPSA: 137.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.05
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 126589692) is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(OC(C)(C)CCOC(C)(C)CC(C)=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is HTVVQUBLEWTIFW-UWXQCODUSA-N. The full InChI is InChI=1S/C53H56N4O9/c1-32(58)27-53(4,5)65-17-16-52(2,3)66-39-19-33(30-63-48-25-42-40(23-46(48)61-6)50(59)56-37(28-54-42)21-35-12-8-10-14-44(35)56)18-34(20-39)31-64-49-26-43-41(24-47(49)62-7)51(60)57-38(29-55-43)22-36-13-9-11-15-45(36)57/h8-15,18-20,23-26,28,37-38,55H,16-17,21-22,27,29-31H2,1-7H3/t37-,38-/m0/s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 893.05 g/mol, XLogP of 9.47, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126589692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).