N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide

C51H62N8O4 — CID 168970076

About N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide

N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide (PubChem CID 168970076) has the molecular formula C51H62N8O4 and a molecular weight of 851.11 g/mol. Its IUPAC name is N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide.

Molecular Properties

• Compound Name: N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide
• PubChem CID: 168970076
• Molecular Formula: C51H62N8O4
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.49
• IUPAC Name: N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide
• SMILES: C=CC(CCC=O)N1Cc2c(NC(=O)COCCCCCCCCCOc3cccc(Cc4cccc(NC5(c6nc(-c7ccncc7)n[nH]6)CCNCC5)c4)c3)cccc2C1=C
• InChI: InChI=1S/C51H62N8O4/c1-3-43(18-14-30-60)59-36-46-45(38(59)2)20-13-21-47(46)54-48(61)37-62-31-9-7-5-4-6-8-10-32-63-44-19-12-16-40(35-44)33-39-15-11-17-42(34-39)56-51(24-28-53-29-25-51)50-55-49(57-58-50)41-22-26-52-27-23-41/h3,11-13,15-17,19-23,26-27,30,34-35,43,53,56H,1-2,4-10,14,18,24-25,28-29,31-33,36-37H2,(H,54,61)(H,55,57,58)
• InChIKey: FLVHAFIIHQWDKB-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 146.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide?

The IUPAC name of N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide (CID 168970076) is N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide.

What is the SMILES notation for N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide?

The canonical SMILES for N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide is C=CC(CCC=O)N1Cc2c(NC(=O)COCCCCCCCCCOc3cccc(Cc4cccc(NC5(c6nc(-c7ccncc7)n[nH]6)CCNCC5)c4)c3)cccc2C1=C.

What is the InChIKey of N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide?

The InChIKey is FLVHAFIIHQWDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N8O4/c1-3-43(18-14-30-60)59-36-46-45(38(59)2)20-13-21-47(46)54-48(61)37-62-31-9-7-5-4-6-8-10-32-63-44-19-12-16-40(35-44)33-39-15-11-17-42(34-39)56-51(24-28-53-29-25-51)50-55-49(57-58-50)41-22-26-52-27-23-41/h3,11-13,15-17,19-23,26-27,30,34-35,43,53,56H,1-2,4-10,14,18,24-25,28-29,31-33,36-37H2,(H,54,61)(H,55,57,58).

What are the key properties of N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide?

N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide has a molecular weight of 851.11 g/mol, XLogP of 9.23, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]methyl]phenoxy]nonoxy]acetamide is sourced from PubChem (CID 168970076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).