6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

C47H86N8O4 — CID 19090197

IUPAC6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
SMILESCCCC(Nc1nc(NCCCCCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
InChIInChI=1S/C47H86N8O4/c1-11-22-38(34-30-44(3,4)54(45(5,6)31-34)58-36-24-16-13-17-25-36)49-42-51-41(48-29-21-15-20-28-40(56)57)52-43(53-42)50-39(23-12-2)35-32-46(7,8)55(47(9,10)33-35)59-37-26-18-14-19-27-37/h34-39H,11-33H2,1-10H3,(H,56,57)(H3,48,49,50,51,52,53)
InChIKeyTVPZFIXEWIUFAS-UHFFFAOYSA-N
MW827.26 g/mol
LogP11.16
Rot. Bonds21

About 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 19090197) has the molecular formula C47H86N8O4 and a molecular weight of 827.26 g/mol. Its IUPAC name is 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
PubChem CID19090197
Molecular FormulaC47H86N8O4
Molecular Weight827.26 g/mol
Exact Mass826.68
IUPAC Name6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
SMILESCCCC(Nc1nc(NCCCCCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
InChIInChI=1S/C47H86N8O4/c1-11-22-38(34-30-44(3,4)54(45(5,6)31-34)58-36-24-16-13-17-25-36)49-42-51-41(48-29-21-15-20-28-40(56)57)52-43(53-42)50-39(23-12-2)35-32-46(7,8)55(47(9,10)33-35)59-37-26-18-14-19-27-37/h34-39H,11-33H2,1-10H3,(H,56,57)(H3,48,49,50,51,52,53)
InChIKeyTVPZFIXEWIUFAS-UHFFFAOYSA-N
XLogP11.16
TPSA137.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.26
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The IUPAC name of 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 19090197) is 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is CCCC(Nc1nc(NCCCCCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.
What is the InChIKey of 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The InChIKey is TVPZFIXEWIUFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H86N8O4/c1-11-22-38(34-30-44(3,4)54(45(5,6)31-34)58-36-24-16-13-17-25-36)49-42-51-41(48-29-21-15-20-28-40(56)57)52-43(53-42)50-39(23-12-2)35-32-46(7,8)55(47(9,10)33-35)59-37-26-18-14-19-27-37/h34-39H,11-33H2,1-10H3,(H,56,57)(H3,48,49,50,51,52,53).
What are the key properties of 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 827.26 g/mol, XLogP of 11.16, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 19090197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).