N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide

C38H50N10O5 — CID 178003468

About N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 178003468) has the molecular formula C38H50N10O5 and a molecular weight of 726.88 g/mol. Its IUPAC name is N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 178003468
• Molecular Formula: C38H50N10O5
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.40
• IUPAC Name: N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• SMILES: C=Nc1cc(C=O)cc(OC)c1N(C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCCN3CCC(N)CC3)c21)CNC(=O)c1cc(C)nn1CC
• InChI: InChI=1S/C38H50N10O5/c1-6-48-32(18-26(2)44-48)37(51)42-25-46(35-30(40-3)19-27(23-49)21-33(35)52-5)13-7-8-14-47-36-31(43-38(47)41-4)20-28(24-50)22-34(36)53-17-9-12-45-15-10-29(39)11-16-45/h7-8,18-24,29H,3,6,9-17,25,39H2,1-2,4-5H3,(H,41,43)(H,42,51)/b8-7+
• InChIKey: XCWDGAPEJXOSMD-BQYQJAHWSA-N
• XLogP: 4.21
• TPSA: 174.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 178003468) is N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide is C=Nc1cc(C=O)cc(OC)c1N(C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCCN3CCC(N)CC3)c21)CNC(=O)c1cc(C)nn1CC.

What is the InChIKey of N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The InChIKey is XCWDGAPEJXOSMD-BQYQJAHWSA-N. The full InChI is InChI=1S/C38H50N10O5/c1-6-48-32(18-26(2)44-48)37(51)42-25-46(35-30(40-3)19-27(23-49)21-33(35)52-5)13-7-8-14-47-36-31(43-38(47)41-4)20-28(24-50)22-34(36)53-17-9-12-45-15-10-29(39)11-16-45/h7-8,18-24,29H,3,6,9-17,25,39H2,1-2,4-5H3,(H,41,43)(H,42,51)/b8-7+.

What are the key properties of N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide?

N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 726.88 g/mol, XLogP of 4.21, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 178003468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).