2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid

C23H26N6O4 — CID 72699737

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C23H26N6O4/c1-3-4-12-28-18-19(25-22(28)27-11-7-9-16(24)14-27)26(2)23(33)29(20(18)30)13-15-8-5-6-10-17(15)21(31)32/h5-6,8,10,16H,7,9,11-14,24H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyLECYHDYRKLUMSL-MRXNPFEDSA-N
MW450.50 g/mol
LogP0.59
Rot. Bonds5

About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid (PubChem CID 72699737) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid
PubChem CID72699737
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C23H26N6O4/c1-3-4-12-28-18-19(25-22(28)27-11-7-9-16(24)14-27)26(2)23(33)29(20(18)30)13-15-8-5-6-10-17(15)21(31)32/h5-6,8,10,16H,7,9,11-14,24H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyLECYHDYRKLUMSL-MRXNPFEDSA-N
XLogP0.59
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid (CID 72699737) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)O)c(=O)n2C.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid?
The InChIKey is LECYHDYRKLUMSL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-3-4-12-28-18-19(25-22(28)27-11-7-9-16(24)14-27)26(2)23(33)29(20(18)30)13-15-8-5-6-10-17(15)21(31)32/h5-6,8,10,16H,7,9,11-14,24H2,1-2H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid has a molecular weight of 450.50 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 72699737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).