ethanamine;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-methylmethanamine

C55H76N10O4 — CID 168970075

About ethanamine;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-methylmethanamine

ethanamine;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-methylmethanamine (PubChem CID 168970075) has the molecular formula C55H76N10O4 and a molecular weight of 941.28 g/mol. Its IUPAC name is ethanamine;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-methylmethanamine.

Molecular Properties

• Compound Name: ethanamine;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-methylmethanamine
• PubChem CID: 168970075
• Molecular Formula: C55H76N10O4
• Molecular Weight: 941.28 g/mol
• Exact Mass: 940.61
• IUPAC Name: ethanamine;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-methylmethanamine
• SMILES: C=CC(CCC=O)N1Cc2c(NC(=O)COCCCCCCCCCOc3cccc(Cc4cccc(NC5(c6nc(-c7ccncc7)n[nH]6)CCNCC5)c4)c3)cccc2C1=C.CCN.CNC
• InChI: InChI=1S/C51H62N8O4.2C2H7N/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;1-3-2;1-2-3/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);3H,1-2H3;2-3H2,1H3
• InChIKey: PMHQFWPQJZTMLI-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 184.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.28
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 ethanamine;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-methylmethanamine?

The IUPAC name of ethanamine;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-methylmethanamine (CID 168970075) is ethanamine;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-methylmethanamine.

What is the SMILES notation for ethanamine;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-methylmethanamine?

The canonical SMILES for ethanamine;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-methylmethanamine is C=CC(CCC=O)N1Cc2c(NC(=O)COCCCCCCCCCOc3cccc(Cc4cccc(NC5(c6nc(-c7ccncc7)n[nH]6)CCNCC5)c4)c3)cccc2C1=C.CCN.CNC.

What is the InChIKey of ethanamine;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-methylmethanamine?

The InChIKey is PMHQFWPQJZTMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N8O4.2C2H7N/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;1-3-2;1-2-3/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);3H,1-2H3;2-3H2,1H3.

What are the key properties of ethanamine;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-methylmethanamine?

ethanamine;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-methylmethanamine has a molecular weight of 941.28 g/mol, XLogP of 9.03, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethanamine;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-methylmethanamine is sourced from PubChem (CID 168970075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).