(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate

C164H170N16O25 — CID 159835965

About (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate

(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate (PubChem CID 159835965) has the molecular formula C164H170N16O25 and a molecular weight of 2765.25 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate
• PubChem CID: 159835965
• Molecular Formula: C164H170N16O25
• Molecular Weight: 2765.25 g/mol
• Exact Mass: 2763.25
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate
• SMILES: CCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(C)=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C57H58N6O10.C54H57N5O7.C53H55N5O8/c1-4-19-69-21-22-70-20-18-60(17-9-14-55(66)73-63-53(64)15-16-54(63)65)42-26-38(34-71-51-30-47-45(23-36(51)2)56(67)61-43(32-58-47)28-40-10-5-7-12-49(40)61)25-39(27-42)35-72-52-31-48-46(24-37(52)3)57(68)62-44(33-59-48)29-41-11-6-8-13-50(41)62;1-5-18-63-20-21-64-19-17-57(16-10-11-37(4)60)42-25-38(33-65-51-29-47-45(22-35(51)2)53(61)58-43(31-55-47)27-40-12-6-8-14-49(40)58)24-39(26-42)34-66-52-30-48-46(23-36(52)3)54(62)59-44(32-56-48)28-41-13-7-9-15-50(41)59;1-4-17-63-19-20-64-18-16-56(15-9-14-51(59)60)40-24-36(32-65-49-28-45-43(21-34(49)2)52(61)57-41(30-54-45)26-38-10-5-7-12-47(38)57)23-37(25-40)33-66-50-29-46-44(22-35(50)3)53(62)58-42(31-55-46)27-39-11-6-8-13-48(39)58/h5-8,10-13,23-27,30-33,43-44H,4,9,14-22,28-29,34-35H2,1-3H3;6-9,12-15,22-26,29-32,43-44H,5,10-11,16-21,27-28,33-34H2,1-4H3;5-8,10-13,21-25,28-31,41-42H,4,9,14-20,26-27,32-33H2,1-3H3,(H,59,60)/t2*43-,44-;41-,42-/m000/s1
• InChIKey: NOBQBVNQEHVOIW-BIPLMIGPSA-N
• XLogP: 27.48
• TPSA: 434.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 58
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2765.25
LogP ≤ 5	27.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate (CID 159835965) is (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate.

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate is CCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(C)=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate?

The InChIKey is NOBQBVNQEHVOIW-BIPLMIGPSA-N. The full InChI is InChI=1S/C57H58N6O10.C54H57N5O7.C53H55N5O8/c1-4-19-69-21-22-70-20-18-60(17-9-14-55(66)73-63-53(64)15-16-54(63)65)42-26-38(34-71-51-30-47-45(23-36(51)2)56(67)61-43(32-58-47)28-40-10-5-7-12-49(40)61)25-39(27-42)35-72-52-31-48-46(24-37(52)3)57(68)62-44(33-59-48)29-41-11-6-8-13-50(41)62;1-5-18-63-20-21-64-19-17-57(16-10-11-37(4)60)42-25-38(33-65-51-29-47-45(22-35(51)2)53(61)58-43(31-55-47)27-40-12-6-8-14-49(40)58)24-39(26-42)34-66-52-30-48-46(23-36(52)3)54(62)59-44(32-56-48)28-41-13-7-9-15-50(41)59;1-4-17-63-19-20-64-18-16-56(15-9-14-51(59)60)40-24-36(32-65-49-28-45-43(21-34(49)2)52(61)57-41(30-54-45)26-38-10-5-7-12-47(38)57)23-37(25-40)33-66-50-29-46-44(22-35(50)3)53(62)58-42(31-55-46)27-39-11-6-8-13-48(39)58/h5-8,10-13,23-27,30-33,43-44H,4,9,14-22,28-29,34-35H2,1-3H3;6-9,12-15,22-26,29-32,43-44H,5,10-11,16-21,27-28,33-34H2,1-4H3;5-8,10-13,21-25,28-31,41-42H,4,9,14-20,26-27,32-33H2,1-3H3,(H,59,60)/t2*43-,44-;41-,42-/m000/s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate?

(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate has a molecular weight of 2765.25 g/mol, XLogP of 27.48, 58 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate is sourced from PubChem (CID 159835965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).