4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide

C61H77N7O10 — CID 162288311

About 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide

4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide (PubChem CID 162288311) has the molecular formula C61H77N7O10 and a molecular weight of 1068.33 g/mol. Its IUPAC name is 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide.

Molecular Properties

• Compound Name: 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide
• PubChem CID: 162288311
• Molecular Formula: C61H77N7O10
• Molecular Weight: 1068.33 g/mol
• Exact Mass: 1067.57
• IUPAC Name: 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide
• SMILES: CCNCCCCNC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1
• InChI: InChI=1S/C61H77N7O10/c1-7-62-20-12-13-21-63-59(69)19-14-22-66(23-24-75-27-28-76-26-25-72-4)46-30-42(40-77-57-36-53-49(34-55(57)73-5)60(70)67-47(38-64(53)2)32-44-15-8-10-17-51(44)67)29-43(31-46)41-78-58-37-54-50(35-56(58)74-6)61(71)68-48(39-65(54)3)33-45-16-9-11-18-52(45)68/h8-11,15-18,29-31,34-37,47-48,62H,7,12-14,19-28,32-33,38-41H2,1-6H3,(H,63,69)/t47-,48-/m0/s1
• InChIKey: WHVRBLIWGHIKOP-CRKOEVGVSA-N
• XLogP: 7.68
• TPSA: 156.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.33
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide?

The IUPAC name of 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide (CID 162288311) is 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide.

What is the SMILES notation for 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide?

The canonical SMILES for 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide is CCNCCCCNC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1.

What is the InChIKey of 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide?

The InChIKey is WHVRBLIWGHIKOP-CRKOEVGVSA-N. The full InChI is InChI=1S/C61H77N7O10/c1-7-62-20-12-13-21-63-59(69)19-14-22-66(23-24-75-27-28-76-26-25-72-4)46-30-42(40-77-57-36-53-49(34-55(57)73-5)60(70)67-47(38-64(53)2)32-44-15-8-10-17-51(44)67)29-43(31-46)41-78-58-37-54-50(35-56(58)74-6)61(71)68-48(39-65(54)3)33-45-16-9-11-18-52(45)68/h8-11,15-18,29-31,34-37,47-48,62H,7,12-14,19-28,32-33,38-41H2,1-6H3,(H,63,69)/t47-,48-/m0/s1.

What are the key properties of 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide?

4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide has a molecular weight of 1068.33 g/mol, XLogP of 7.68, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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-(2-methoxyethoxy)ethoxy]ethyl]anilino]-N-[4-(ethylamino)butyl]butanamide is sourced from PubChem (CID 162288311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).