3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid

C25H25N5O4 — CID 11442527

IUPAC3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C25H25N5O4/c26-13-19-6-1-2-7-20(19)15-29-22(28-10-4-9-21(27)16-28)12-23(31)30(25(29)34)14-17-5-3-8-18(11-17)24(32)33/h1-3,5-8,11-12,21H,4,9-10,14-16,27H2,(H,32,33)/t21-/m1/s1
InChIKeyUZCQJGIZQLXZPF-OAQYLSRUSA-N
MW459.51 g/mol
LogP1.60
Rot. Bonds6

About 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid

3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 11442527) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID11442527
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C25H25N5O4/c26-13-19-6-1-2-7-20(19)15-29-22(28-10-4-9-21(27)16-28)12-23(31)30(25(29)34)14-17-5-3-8-18(11-17)24(32)33/h1-3,5-8,11-12,21H,4,9-10,14-16,27H2,(H,32,33)/t21-/m1/s1
InChIKeyUZCQJGIZQLXZPF-OAQYLSRUSA-N
XLogP1.60
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid (CID 11442527) is 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)O)c2)c1=O.
What is the InChIKey of 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is UZCQJGIZQLXZPF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25N5O4/c26-13-19-6-1-2-7-20(19)15-29-22(28-10-4-9-21(27)16-28)12-23(31)30(25(29)34)14-17-5-3-8-18(11-17)24(32)33/h1-3,5-8,11-12,21H,4,9-10,14-16,27H2,(H,32,33)/t21-/m1/s1.
What are the key properties of 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 459.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11442527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).