4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid

C32H47N5O3 — CID 18731225

IUPAC4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid
SMILESCC(C)(CNCc1cc(C2CCCCC2)ccc1OCCCC(=O)O)c1nnc2cc(C3(C)CCCCC3)[nH]n12
InChIInChI=1S/C32H47N5O3/c1-31(2,30-35-34-28-20-27(36-37(28)30)32(3)16-8-5-9-17-32)22-33-21-25-19-24(23-11-6-4-7-12-23)14-15-26(25)40-18-10-13-29(38)39/h14-15,19-20,23,33,36H,4-13,16-18,21-22H2,1-3H3,(H,38,39)
InChIKeyZZQNPMAEHPAVLM-UHFFFAOYSA-N
MW549.76 g/mol
LogP6.64
Rot. Bonds12

About 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid

4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 18731225) has the molecular formula C32H47N5O3 and a molecular weight of 549.76 g/mol. Its IUPAC name is 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid
PubChem CID18731225
Molecular FormulaC32H47N5O3
Molecular Weight549.76 g/mol
Exact Mass549.37
IUPAC Name4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid
SMILESCC(C)(CNCc1cc(C2CCCCC2)ccc1OCCCC(=O)O)c1nnc2cc(C3(C)CCCCC3)[nH]n12
InChIInChI=1S/C32H47N5O3/c1-31(2,30-35-34-28-20-27(36-37(28)30)32(3)16-8-5-9-17-32)22-33-21-25-19-24(23-11-6-4-7-12-23)14-15-26(25)40-18-10-13-29(38)39/h14-15,19-20,23,33,36H,4-13,16-18,21-22H2,1-3H3,(H,38,39)
InChIKeyZZQNPMAEHPAVLM-UHFFFAOYSA-N
XLogP6.64
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid (CID 18731225) is 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid is CC(C)(CNCc1cc(C2CCCCC2)ccc1OCCCC(=O)O)c1nnc2cc(C3(C)CCCCC3)[nH]n12.
What is the InChIKey of 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is ZZQNPMAEHPAVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O3/c1-31(2,30-35-34-28-20-27(36-37(28)30)32(3)16-8-5-9-17-32)22-33-21-25-19-24(23-11-6-4-7-12-23)14-15-26(25)40-18-10-13-29(38)39/h14-15,19-20,23,33,36H,4-13,16-18,21-22H2,1-3H3,(H,38,39).
What are the key properties of 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid?
4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 549.76 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclohexyl-2-[[[2-methyl-2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 18731225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).