4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid

C26H28N4O3 — CID 24969272

IUPAC4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid
SMILESC/C(=C\c1ccccc1)CN1CCC(Nc2nccn(-c3ccc(C(=O)O)cc3)c2=O)CC1
InChIInChI=1S/C26H28N4O3/c1-19(17-20-5-3-2-4-6-20)18-29-14-11-22(12-15-29)28-24-25(31)30(16-13-27-24)23-9-7-21(8-10-23)26(32)33/h2-10,13,16-17,22H,11-12,14-15,18H2,1H3,(H,27,28)(H,32,33)/b19-17+
InChIKeyKVYNOSCHYGOGCH-HTXNQAPBSA-N
MW444.54 g/mol
LogP3.91
Rot. Bonds7

About 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid

4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid (PubChem CID 24969272) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid
PubChem CID24969272
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid
SMILESC/C(=C\c1ccccc1)CN1CCC(Nc2nccn(-c3ccc(C(=O)O)cc3)c2=O)CC1
InChIInChI=1S/C26H28N4O3/c1-19(17-20-5-3-2-4-6-20)18-29-14-11-22(12-15-29)28-24-25(31)30(16-13-27-24)23-9-7-21(8-10-23)26(32)33/h2-10,13,16-17,22H,11-12,14-15,18H2,1H3,(H,27,28)(H,32,33)/b19-17+
InChIKeyKVYNOSCHYGOGCH-HTXNQAPBSA-N
XLogP3.91
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid (CID 24969272) is 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid is C/C(=C\c1ccccc1)CN1CCC(Nc2nccn(-c3ccc(C(=O)O)cc3)c2=O)CC1.
What is the InChIKey of 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid?
The InChIKey is KVYNOSCHYGOGCH-HTXNQAPBSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-19(17-20-5-3-2-4-6-20)18-29-14-11-22(12-15-29)28-24-25(31)30(16-13-27-24)23-9-7-21(8-10-23)26(32)33/h2-10,13,16-17,22H,11-12,14-15,18H2,1H3,(H,27,28)(H,32,33)/b19-17+.
What are the key properties of 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid?
4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid has a molecular weight of 444.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid is sourced from PubChem (CID 24969272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).