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

C26H27ClN6O4 — CID 118728922

IUPAC3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid
SMILESCn1c(=O)n(Cc2cccc(C(=O)O)c2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl
InChIInChI=1S/C26H27ClN6O4/c1-30-22-21(23(34)33(26(30)37)13-16-6-4-8-17(12-16)24(35)36)32(14-18-7-2-3-10-20(18)27)25(29-22)31-11-5-9-19(28)15-31/h2-4,6-8,10,12,19H,5,9,11,13-15,28H2,1H3,(H,35,36)/t19-/m1/s1
InChIKeyNRZCKUKVRVICLA-LJQANCHMSA-N
MW522.99 g/mol
LogP2.27
Rot. Bonds6

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

3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid (PubChem CID 118728922) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid
PubChem CID118728922
Molecular FormulaC26H27ClN6O4
Molecular Weight522.99 g/mol
Exact Mass522.18
IUPAC Name3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid
SMILESCn1c(=O)n(Cc2cccc(C(=O)O)c2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl
InChIInChI=1S/C26H27ClN6O4/c1-30-22-21(23(34)33(26(30)37)13-16-6-4-8-17(12-16)24(35)36)32(14-18-7-2-3-10-20(18)27)25(29-22)31-11-5-9-19(28)15-31/h2-4,6-8,10,12,19H,5,9,11,13-15,28H2,1H3,(H,35,36)/t19-/m1/s1
InChIKeyNRZCKUKVRVICLA-LJQANCHMSA-N
XLogP2.27
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid (CID 118728922) is 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid is Cn1c(=O)n(Cc2cccc(C(=O)O)c2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl.
What is the InChIKey of 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid?
The InChIKey is NRZCKUKVRVICLA-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-30-22-21(23(34)33(26(30)37)13-16-6-4-8-17(12-16)24(35)36)32(14-18-7-2-3-10-20(18)27)25(29-22)31-11-5-9-19(28)15-31/h2-4,6-8,10,12,19H,5,9,11,13-15,28H2,1H3,(H,35,36)/t19-/m1/s1.
What are the key properties of 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid?
3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid has a molecular weight of 522.99 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118728922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).