(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid

C15H19N5O5 — CID 92659273

IUPAC(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H](C(=O)O)C2)n(C)c1=O
InChIInChI=1S/C15H19N5O5/c1-17-12-11(13(22)18(2)15(17)25)20(8-16-12)7-10(21)19-5-3-4-9(6-19)14(23)24/h8-9H,3-7H2,1-2H3,(H,23,24)/t9-/m0/s1
InChIKeyFXFQMPDNCKKFAT-VIFPVBQESA-N
MW349.35 g/mol
LogP-1.24
Rot. Bonds3

About (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 92659273) has the molecular formula C15H19N5O5 and a molecular weight of 349.35 g/mol. Its IUPAC name is (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID92659273
Molecular FormulaC15H19N5O5
Molecular Weight349.35 g/mol
Exact Mass349.14
IUPAC Name(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H](C(=O)O)C2)n(C)c1=O
InChIInChI=1S/C15H19N5O5/c1-17-12-11(13(22)18(2)15(17)25)20(8-16-12)7-10(21)19-5-3-4-9(6-19)14(23)24/h8-9H,3-7H2,1-2H3,(H,23,24)/t9-/m0/s1
InChIKeyFXFQMPDNCKKFAT-VIFPVBQESA-N
XLogP-1.24
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
4-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256827
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411
(3S)-1-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylic acid
CID 124697529
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 90592326
N-(cyclopropylmethyl)-1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]piperidine-3-carboxamide
CID 55845837
7-[2-[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23854247

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid (CID 92659273) is (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid is Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H](C(=O)O)C2)n(C)c1=O.
What is the InChIKey of (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is FXFQMPDNCKKFAT-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N5O5/c1-17-12-11(13(22)18(2)15(17)25)20(8-16-12)7-10(21)19-5-3-4-9(6-19)14(23)24/h8-9H,3-7H2,1-2H3,(H,23,24)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of -1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 92659273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).