2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one

C23H25N5O3 — CID 21054468

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2ccn(CC(=O)c3ccccc3O)c(=O)c21
InChIInChI=1S/C23H25N5O3/c1-2-3-12-28-21-18(25-23(28)27-11-6-7-16(24)14-27)10-13-26(22(21)31)15-20(30)17-8-4-5-9-19(17)29/h4-5,8-10,13,16,29H,6-7,11-12,14-15,24H2,1H3
InChIKeySNZBBCIFWIWWFZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.74
Rot. Bonds5

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one (PubChem CID 21054468) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one
PubChem CID21054468
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2ccn(CC(=O)c3ccccc3O)c(=O)c21
InChIInChI=1S/C23H25N5O3/c1-2-3-12-28-21-18(25-23(28)27-11-6-7-16(24)14-27)10-13-26(22(21)31)15-20(30)17-8-4-5-9-19(17)29/h4-5,8-10,13,16,29H,6-7,11-12,14-15,24H2,1H3
InChIKeySNZBBCIFWIWWFZ-UHFFFAOYSA-N
XLogP1.74
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 71583065
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide
CID 11756940
4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one
CID 21054380
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione
CID 59747821
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 11442459
2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide
CID 68861428
8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
CID 68682309
6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 68965850
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 68830365
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one (CID 21054468) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one is CC#CCn1c(N2CCCC(N)C2)nc2ccn(CC(=O)c3ccccc3O)c(=O)c21.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one?
The InChIKey is SNZBBCIFWIWWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-2-3-12-28-21-18(25-23(28)27-11-6-7-16(24)14-27)10-13-26(22(21)31)15-20(30)17-8-4-5-9-19(17)29/h4-5,8-10,13,16,29H,6-7,11-12,14-15,24H2,1H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one has a molecular weight of 419.49 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[2-(2-hydroxyphenyl)-2-oxoethyl]imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 21054468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).