3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid

C32H34N4O4 — CID 144637350

IUPAC3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid
SMILESC/C(=C(\Nc1ccc2c(c1)CN(C(=O)CN1CCCCC1)C2)c1ccccc1)c1ccc(C(=O)O)cc1NC=O
InChIInChI=1S/C32H34N4O4/c1-22(28-13-11-24(32(39)40)17-29(28)33-21-37)31(23-8-4-2-5-9-23)34-27-12-10-25-18-36(19-26(25)16-27)30(38)20-35-14-6-3-7-15-35/h2,4-5,8-13,16-17,21,34H,3,6-7,14-15,18-20H2,1H3,(H,33,37)(H,39,40)/b31-22+
InChIKeyAXHVCXSJCYPZBV-DFKUXCBWSA-N
MW538.65 g/mol
LogP5.28
Rot. Bonds9

About 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid

3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid (PubChem CID 144637350) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid
PubChem CID144637350
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid
SMILESC/C(=C(\Nc1ccc2c(c1)CN(C(=O)CN1CCCCC1)C2)c1ccccc1)c1ccc(C(=O)O)cc1NC=O
InChIInChI=1S/C32H34N4O4/c1-22(28-13-11-24(32(39)40)17-29(28)33-21-37)31(23-8-4-2-5-9-23)34-27-12-10-25-18-36(19-26(25)16-27)30(38)20-35-14-6-3-7-15-35/h2,4-5,8-13,16-17,21,34H,3,6-7,14-15,18-20H2,1H3,(H,33,37)(H,39,40)/b31-22+
InChIKeyAXHVCXSJCYPZBV-DFKUXCBWSA-N
XLogP5.28
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-[[2-[2-(dimethylamino)acetyl]-1,3-dihydroisoindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid
CID 144637368
4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid
CID 144637217
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid
CID 84613942
propan-2-yl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzoate
CID 90210176
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde
CID 144637374
2-piperidin-1-yl-N-[7-[(2-piperidin-1-ylacetyl)amino]-9H-fluoren-2-yl]acetamide
CID 14072226
N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888
6-acetamido-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784138
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300

Frequently Asked Questions

What is the IUPAC name of 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid?
The IUPAC name of 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid (CID 144637350) is 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid.
What is the SMILES notation for 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid?
The canonical SMILES for 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid is C/C(=C(\Nc1ccc2c(c1)CN(C(=O)CN1CCCCC1)C2)c1ccccc1)c1ccc(C(=O)O)cc1NC=O.
What is the InChIKey of 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid?
The InChIKey is AXHVCXSJCYPZBV-DFKUXCBWSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-22(28-13-11-24(32(39)40)17-29(28)33-21-37)31(23-8-4-2-5-9-23)34-27-12-10-25-18-36(19-26(25)16-27)30(38)20-35-14-6-3-7-15-35/h2,4-5,8-13,16-17,21,34H,3,6-7,14-15,18-20H2,1H3,(H,33,37)(H,39,40)/b31-22+.
What are the key properties of 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid?
3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid has a molecular weight of 538.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid is sourced from PubChem (CID 144637350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).