methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate

C48H48N4O9 — CID 59440256

About methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate

methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate (PubChem CID 59440256) has the molecular formula C48H48N4O9 and a molecular weight of 824.93 g/mol. Its IUPAC name is methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
• PubChem CID: 59440256
• Molecular Formula: C48H48N4O9
• Molecular Weight: 824.93 g/mol
• Exact Mass: 824.34
• IUPAC Name: methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
• SMILES: COC(=O)CCCCOc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
• InChI: InChI=1S/C48H48N4O9/c1-56-42-21-36-38(49-25-33-19-31-10-4-6-12-40(31)51(33)47(36)54)23-44(42)60-27-29-16-30(18-35(17-29)59-15-9-8-14-46(53)58-3)28-61-45-24-39-37(22-43(45)57-2)48(55)52-34(26-50-39)20-32-11-5-7-13-41(32)52/h4-7,10-13,16-18,21-24,33-34,49-50H,8-9,14-15,19-20,25-28H2,1-3H3/t33-,34-/m0/s1
• InChIKey: WEDVQVMOTWMRGW-HEVIKAOCSA-N
• XLogP: 7.58
• TPSA: 137.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.93
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate (CID 59440256) is methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate.

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

The canonical SMILES for methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate is COC(=O)CCCCOc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.

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

The InChIKey is WEDVQVMOTWMRGW-HEVIKAOCSA-N. The full InChI is InChI=1S/C48H48N4O9/c1-56-42-21-36-38(49-25-33-19-31-10-4-6-12-40(31)51(33)47(36)54)23-44(42)60-27-29-16-30(18-35(17-29)59-15-9-8-14-46(53)58-3)28-61-45-24-39-37(22-43(45)57-2)48(55)52-34(26-50-39)20-32-11-5-7-13-41(32)52/h4-7,10-13,16-18,21-24,33-34,49-50H,8-9,14-15,19-20,25-28H2,1-3H3/t33-,34-/m0/s1.

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

methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate has a molecular weight of 824.93 g/mol, XLogP of 7.58, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate is sourced from PubChem (CID 59440256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).