N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide

C51H61N11O4 — CID 164593171

About N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide

N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide (PubChem CID 164593171) has the molecular formula C51H61N11O4 and a molecular weight of 892.12 g/mol. Its IUPAC name is N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide
• PubChem CID: 164593171
• Molecular Formula: C51H61N11O4
• Molecular Weight: 892.12 g/mol
• Exact Mass: 891.49
• IUPAC Name: N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide
• SMILES: [H]/N=C(\c1ccncn1)N(C)/C(CNc1cccc(Cc2cccc(OCCCCCCn3cc(CCCC(=O)Nc4cccc5c4CN(C4CCC(=C)NC4=O)C5=O)nn3)c2)c1)=C(\C)CC
• InChI: InChI=1S/C51H61N11O4/c1-5-35(2)47(60(4)49(52)45-24-25-53-34-55-45)31-54-39-16-10-14-37(29-39)28-38-15-11-18-41(30-38)66-27-9-7-6-8-26-61-32-40(58-59-61)17-12-21-48(63)57-44-20-13-19-42-43(44)33-62(51(42)65)46-23-22-36(3)56-50(46)64/h10-11,13-16,18-20,24-25,29-30,32,34,46,52,54H,3,5-9,12,17,21-23,26-28,31,33H2,1-2,4H3,(H,56,64)(H,57,63)/b47-35+,52-49+
• InChIKey: NVHZDQZGLQUEST-PZBUJPNJSA-N
• XLogP: 8.06
• TPSA: 183.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.12
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide?

The IUPAC name of N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide (CID 164593171) is N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide.

What is the SMILES notation for N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide?

The canonical SMILES for N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide is [H]/N=C(\c1ccncn1)N(C)/C(CNc1cccc(Cc2cccc(OCCCCCCn3cc(CCCC(=O)Nc4cccc5c4CN(C4CCC(=C)NC4=O)C5=O)nn3)c2)c1)=C(\C)CC.

What is the InChIKey of N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide?

The InChIKey is NVHZDQZGLQUEST-PZBUJPNJSA-N. The full InChI is InChI=1S/C51H61N11O4/c1-5-35(2)47(60(4)49(52)45-24-25-53-34-55-45)31-54-39-16-10-14-37(29-39)28-38-15-11-18-41(30-38)66-27-9-7-6-8-26-61-32-40(58-59-61)17-12-21-48(63)57-44-20-13-19-42-43(44)33-62(51(42)65)46-23-22-36(3)56-50(46)64/h10-11,13-16,18-20,24-25,29-30,32,34,46,52,54H,3,5-9,12,17,21-23,26-28,31,33H2,1-2,4H3,(H,56,64)(H,57,63)/b47-35+,52-49+.

What are the key properties of N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide?

N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide has a molecular weight of 892.12 g/mol, XLogP of 8.06, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[1-[6-[3-[[3-[[(E)-3-methyl-2-[methyl(pyrimidine-4-carboximidoyl)amino]pent-2-enyl]amino]phenyl]methyl]phenoxy]hexyl]triazol-4-yl]butanamide is sourced from PubChem (CID 164593171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).