methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate

C48H47N5O10 — CID 126589749

About methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate

methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate (PubChem CID 126589749) has the molecular formula C48H47N5O10 and a molecular weight of 853.93 g/mol. Its IUPAC name is methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
• PubChem CID: 126589749
• Molecular Formula: C48H47N5O10
• Molecular Weight: 853.93 g/mol
• Exact Mass: 853.33
• IUPAC Name: methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
• SMILES: COC(=O)CCCN(C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(=O)N3)cc(COc2cc3c(cc2OC)C(O)N2c4ccccc4C[C@H]2C(=O)N3)c1
• InChI: InChI=1S/C48H47N5O10/c1-51(15-9-14-44(54)61-4)31-17-27(25-62-42-23-34-32(21-40(42)59-2)47(57)52-36-12-7-5-10-29(36)19-38(52)45(55)49-34)16-28(18-31)26-63-43-24-35-33(22-41(43)60-3)48(58)53-37-13-8-6-11-30(37)20-39(53)46(56)50-35/h5-8,10-13,16-18,21-24,38-39,47,57H,9,14-15,19-20,25-26H2,1-4H3,(H,49,55)(H,50,56)/t38-,39-,47?/m0/s1
• InChIKey: XJTDUVAJRRLNGT-PJVJBTPVSA-N
• XLogP: 6.15
• TPSA: 168.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.93
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate?

The IUPAC name of methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate (CID 126589749) is methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate.

What is the SMILES notation for methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate?

The canonical SMILES for methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate is COC(=O)CCCN(C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(=O)N3)cc(COc2cc3c(cc2OC)C(O)N2c4ccccc4C[C@H]2C(=O)N3)c1.

What is the InChIKey of methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate?

The InChIKey is XJTDUVAJRRLNGT-PJVJBTPVSA-N. The full InChI is InChI=1S/C48H47N5O10/c1-51(15-9-14-44(54)61-4)31-17-27(25-62-42-23-34-32(21-40(42)59-2)47(57)52-36-12-7-5-10-29(36)19-38(52)45(55)49-34)16-28(18-31)26-63-43-24-35-33(22-41(43)60-3)48(58)53-37-13-8-6-11-30(37)20-39(53)46(56)50-35/h5-8,10-13,16-18,21-24,38-39,47,57H,9,14-15,19-20,25-26H2,1-4H3,(H,49,55)(H,50,56)/t38-,39-,47?/m0/s1.

What are the key properties of methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate?

methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate has a molecular weight of 853.93 g/mol, XLogP of 6.15, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate is sourced from PubChem (CID 126589749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).