2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid

C35H53N5O3 — CID 18731179

IUPAC2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid
SMILESCCC(C)(C)CC(C)(C)c1ccc(OC(C)C(=O)O)c(CNCC(C)(C)c2nnc3cc(C45CCC(CC4)CC5)[nH]n23)c1
InChIInChI=1S/C35H53N5O3/c1-9-32(3,4)21-33(5,6)26-10-11-27(43-23(2)30(41)42)25(18-26)20-36-22-34(7,8)31-38-37-29-19-28(39-40(29)31)35-15-12-24(13-16-35)14-17-35/h10-11,18-19,23-24,36,39H,9,12-17,20-22H2,1-8H3,(H,41,42)
InChIKeyMIMXQWQHUCUVIF-UHFFFAOYSA-N
MW591.84 g/mol
LogP7.30
Rot. Bonds13

About 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid

2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid (PubChem CID 18731179) has the molecular formula C35H53N5O3 and a molecular weight of 591.84 g/mol. Its IUPAC name is 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid
PubChem CID18731179
Molecular FormulaC35H53N5O3
Molecular Weight591.84 g/mol
Exact Mass591.41
IUPAC Name2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid
SMILESCCC(C)(C)CC(C)(C)c1ccc(OC(C)C(=O)O)c(CNCC(C)(C)c2nnc3cc(C45CCC(CC4)CC5)[nH]n23)c1
InChIInChI=1S/C35H53N5O3/c1-9-32(3,4)21-33(5,6)26-10-11-27(43-23(2)30(41)42)25(18-26)20-36-22-34(7,8)31-38-37-29-19-28(39-40(29)31)35-15-12-24(13-16-35)14-17-35/h10-11,18-19,23-24,36,39H,9,12-17,20-22H2,1-8H3,(H,41,42)
InChIKeyMIMXQWQHUCUVIF-UHFFFAOYSA-N
XLogP7.30
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid (CID 18731179) is 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid is CCC(C)(C)CC(C)(C)c1ccc(OC(C)C(=O)O)c(CNCC(C)(C)c2nnc3cc(C45CCC(CC4)CC5)[nH]n23)c1.
What is the InChIKey of 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid?
The InChIKey is MIMXQWQHUCUVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N5O3/c1-9-32(3,4)21-33(5,6)26-10-11-27(43-23(2)30(41)42)25(18-26)20-36-22-34(7,8)31-38-37-29-19-28(39-40(29)31)35-15-12-24(13-16-35)14-17-35/h10-11,18-19,23-24,36,39H,9,12-17,20-22H2,1-8H3,(H,41,42).
What are the key properties of 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid?
2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid has a molecular weight of 591.84 g/mol, XLogP of 7.30, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl]amino]methyl]-4-(2,4,4-trimethylhexan-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 18731179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).