5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide

C41H51ClN8O9 — CID 89182699

About 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide

5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide (PubChem CID 89182699) has the molecular formula C41H51ClN8O9 and a molecular weight of 835.36 g/mol. Its IUPAC name is 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide
• PubChem CID: 89182699
• Molecular Formula: C41H51ClN8O9
• Molecular Weight: 835.36 g/mol
• Exact Mass: 834.35
• IUPAC Name: 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide
• SMILES: COc1cc(Cl)c(CO)cc1NC(=O)C(/N=N/c1ccc(C(=O)Nc2cc(C(=O)NCCCN3CCOCC3)cc(C(=O)NCCCN3CCOCC3)c2)cc1)C(C)=O
• InChI: InChI=1S/C41H51ClN8O9/c1-27(52)37(41(56)46-35-24-31(26-51)34(42)25-36(35)57-2)48-47-32-7-5-28(6-8-32)40(55)45-33-22-29(38(53)43-9-3-11-49-13-17-58-18-14-49)21-30(23-33)39(54)44-10-4-12-50-15-19-59-20-16-50/h5-8,21-25,37,51H,3-4,9-20,26H2,1-2H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/b48-47+
• InChIKey: YMCIEBCQWATUKR-QJGAVIKSSA-N
• XLogP: 3.68
• TPSA: 212.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.36
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide?

The IUPAC name of 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide (CID 89182699) is 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide is COc1cc(Cl)c(CO)cc1NC(=O)C(/N=N/c1ccc(C(=O)Nc2cc(C(=O)NCCCN3CCOCC3)cc(C(=O)NCCCN3CCOCC3)c2)cc1)C(C)=O.

What is the InChIKey of 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide?

The InChIKey is YMCIEBCQWATUKR-QJGAVIKSSA-N. The full InChI is InChI=1S/C41H51ClN8O9/c1-27(52)37(41(56)46-35-24-31(26-51)34(42)25-36(35)57-2)48-47-32-7-5-28(6-8-32)40(55)45-33-22-29(38(53)43-9-3-11-49-13-17-58-18-14-49)21-30(23-33)39(54)44-10-4-12-50-15-19-59-20-16-50/h5-8,21-25,37,51H,3-4,9-20,26H2,1-2H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/b48-47+.

What are the key properties of 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide?

5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 835.36 g/mol, XLogP of 3.68, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]-1-N,3-N-bis(3-morpholin-4-ylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 89182699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).