1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione

C63H74N6O11S — CID 162291479

About 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione

1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 162291479) has the molecular formula C63H74N6O11S and a molecular weight of 1123.38 g/mol. Its IUPAC name is 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione
• PubChem CID: 162291479
• Molecular Formula: C63H74N6O11S
• Molecular Weight: 1123.38 g/mol
• Exact Mass: 1122.51
• IUPAC Name: 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione
• SMILES: CCCOCCOCCN(CCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1
• InChI: InChI=1S/C63H74N6O11S/c1-7-23-77-25-26-78-24-22-66(20-12-16-48(70)17-13-21-67-60(71)36-59(81-6)63(67)74)45-28-41(39-79-57-34-53-49(32-55(57)75-4)61(72)68-46(37-64(53)2)30-43-14-8-10-18-51(43)68)27-42(29-45)40-80-58-35-54-50(33-56(58)76-5)62(73)69-47(38-65(54)3)31-44-15-9-11-19-52(44)69/h8-11,14-15,18-19,27-29,32-35,46-47,59H,7,12-13,16-17,20-26,30-31,36-40H2,1-6H3/t46-,47-,59?/m0/s1
• InChIKey: NUSKXTDBSGOYGB-VKCWSXCVSA-N
• XLogP: 8.77
• TPSA: 160.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.38
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The IUPAC name of 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione (CID 162291479) is 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione is CCCOCCOCCN(CCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1.

What is the InChIKey of 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione?

The InChIKey is NUSKXTDBSGOYGB-VKCWSXCVSA-N. The full InChI is InChI=1S/C63H74N6O11S/c1-7-23-77-25-26-78-24-22-66(20-12-16-48(70)17-13-21-67-60(71)36-59(81-6)63(67)74)45-28-41(39-79-57-34-53-49(32-55(57)75-4)61(72)68-46(37-64(53)2)30-43-14-8-10-18-51(43)68)27-42(29-45)40-80-58-35-54-50(33-56(58)76-5)62(73)69-47(38-65(54)3)31-44-15-9-11-19-52(44)69/h8-11,14-15,18-19,27-29,32-35,46-47,59H,7,12-13,16-17,20-26,30-31,36-40H2,1-6H3/t46-,47-,59?/m0/s1.

What are the key properties of 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione?

1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 1123.38 g/mol, XLogP of 8.77, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 162291479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).