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

C55H72N10O4 — CID 168970018

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

N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine (PubChem CID 168970018) has the molecular formula C55H72N10O4 and a molecular weight of 937.25 g/mol. Its IUPAC name is N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine.

Molecular Properties

• Compound Name: N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine
• PubChem CID: 168970018
• Molecular Formula: C55H72N10O4
• Molecular Weight: 937.25 g/mol
• Exact Mass: 936.57
• IUPAC Name: N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine
• SMILES: C=CC(CCC=O)N1Cc2c(NC(=O)COCCCCCCCCCOc3cccc(CNC(=C)c4cccc(NC5(c6nc(-c7ccncc7)n[nH]6)CCNCC5)c4)c3)cccc2C1=C.CNC
• InChI: InChI=1S/C53H65N9O4.C2H7N/c1-4-45(19-15-31-63)62-37-48-47(40(62)3)21-14-22-49(48)57-50(64)38-65-32-10-8-6-5-7-9-11-33-66-46-20-12-16-41(34-46)36-56-39(2)43-17-13-18-44(35-43)59-53(25-29-55-30-26-53)52-58-51(60-61-52)42-23-27-54-28-24-42;1-3-2/h4,12-14,16-18,20-24,27-28,31,34-35,45,55-56,59H,1-3,5-11,15,19,25-26,29-30,32-33,36-38H2,(H,57,64)(H,58,60,61);3H,1-2H3
• InChIKey: UNFWICDYAXPSQU-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 170.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	937.25
LogP ≤ 5	9.24
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 N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine?

The IUPAC name of N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine (CID 168970018) is N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine.

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

The canonical SMILES for N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine is C=CC(CCC=O)N1Cc2c(NC(=O)COCCCCCCCCCOc3cccc(CNC(=C)c4cccc(NC5(c6nc(-c7ccncc7)n[nH]6)CCNCC5)c4)c3)cccc2C1=C.CNC.

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

The InChIKey is UNFWICDYAXPSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65N9O4.C2H7N/c1-4-45(19-15-31-63)62-37-48-47(40(62)3)21-14-22-49(48)57-50(64)38-65-32-10-8-6-5-7-9-11-33-66-46-20-12-16-41(34-46)36-56-39(2)43-17-13-18-44(35-43)59-53(25-29-55-30-26-53)52-58-51(60-61-52)42-23-27-54-28-24-42;1-3-2/h4,12-14,16-18,20-24,27-28,31,34-35,45,55-56,59H,1-3,5-11,15,19,25-26,29-30,32-33,36-38H2,(H,57,64)(H,58,60,61);3H,1-2H3.

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

N-[1-methylidene-2-(6-oxohex-1-en-3-yl)-3H-isoindol-4-yl]-2-[9-[3-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine has a molecular weight of 937.25 g/mol, XLogP of 9.24, 27 rotatable bonds, 6 hydrogen bond donors, and 12 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-[[1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethenylamino]methyl]phenoxy]nonoxy]acetamide;N-methylmethanamine is sourced from PubChem (CID 168970018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).