2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid

C22H23N5O4 — CID 155540375

IUPAC2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C#N)ccc2C(=O)O)c1=O
InChIInChI=1S/C22H23N5O4/c1-2-3-9-26-19(25-8-4-5-17(24)14-25)11-20(28)27(22(26)31)13-16-10-15(12-23)6-7-18(16)21(29)30/h6-7,10-11,17H,4-5,8-9,13-14,24H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyBXJCLYZXPDLVFN-QGZVFWFLSA-N
MW421.46 g/mol
LogP0.58
Rot. Bonds5

About 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid

2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid (PubChem CID 155540375) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid.

Molecular Properties

Compound Name2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid
PubChem CID155540375
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C#N)ccc2C(=O)O)c1=O
InChIInChI=1S/C22H23N5O4/c1-2-3-9-26-19(25-8-4-5-17(24)14-25)11-20(28)27(22(26)31)13-16-10-15(12-23)6-7-18(16)21(29)30/h6-7,10-11,17H,4-5,8-9,13-14,24H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyBXJCLYZXPDLVFN-QGZVFWFLSA-N
XLogP0.58
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid?
The IUPAC name of 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid (CID 155540375) is 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid.
What is the SMILES notation for 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid?
The canonical SMILES for 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C#N)ccc2C(=O)O)c1=O.
What is the InChIKey of 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid?
The InChIKey is BXJCLYZXPDLVFN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-2-3-9-26-19(25-8-4-5-17(24)14-25)11-20(28)27(22(26)31)13-16-10-15(12-23)6-7-18(16)21(29)30/h6-7,10-11,17H,4-5,8-9,13-14,24H2,1H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid?
2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid has a molecular weight of 421.46 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid is sourced from PubChem (CID 155540375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).