7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane

C21H26N6O — CID 158433617

IUPAC7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane
SMILESC.[C-]#[N+]c1ccccc1Cn1c(=O)[nH]c2nc(C)cc(N3CCC[C@@H](N)C3)c21
InChIInChI=1S/C20H22N6O.CH4/c1-13-10-17(25-9-5-7-15(21)12-25)18-19(23-13)24-20(27)26(18)11-14-6-3-4-8-16(14)22-2;/h3-4,6,8,10,15H,5,7,9,11-12,21H2,1H3,(H,23,24,27);1H4/t15-;/m1./s1
InChIKeyHBYOBDOIAQLMOK-XFULWGLBSA-N
MW378.48 g/mol
LogP3.20
Rot. Bonds3

About 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane

7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane (PubChem CID 158433617) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane.

Molecular Properties

Compound Name7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane
PubChem CID158433617
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane
SMILESC.[C-]#[N+]c1ccccc1Cn1c(=O)[nH]c2nc(C)cc(N3CCC[C@@H](N)C3)c21
InChIInChI=1S/C20H22N6O.CH4/c1-13-10-17(25-9-5-7-15(21)12-25)18-19(23-13)24-20(27)26(18)11-14-6-3-4-8-16(14)22-2;/h3-4,6,8,10,15H,5,7,9,11-12,21H2,1H3,(H,23,24,27);1H4/t15-;/m1./s1
InChIKeyHBYOBDOIAQLMOK-XFULWGLBSA-N
XLogP3.20
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-3-methyl-1-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-one
CID 135161427
6-(3-aminopiperidin-1-yl)-1-[(2-iodophenyl)methyl]pyrimidine-2,4-dione
CID 11350799
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 53312325
2-(3-aminopiperidin-1-yl)-4-methyl-1H-pyrimidin-6-one
CID 136666195
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one
CID 163600924
2-[[7-(3-aminopiperidin-1-yl)-5-(dimethylamino)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 70975546
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 118712519
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 57385071
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
7-(3-aminopiperidin-1-yl)-1-[(2-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 70975727

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane?
The IUPAC name of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane (CID 158433617) is 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane.
What is the SMILES notation for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane?
The canonical SMILES for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane is C.[C-]#[N+]c1ccccc1Cn1c(=O)[nH]c2nc(C)cc(N3CCC[C@@H](N)C3)c21.
What is the InChIKey of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane?
The InChIKey is HBYOBDOIAQLMOK-XFULWGLBSA-N. The full InChI is InChI=1S/C20H22N6O.CH4/c1-13-10-17(25-9-5-7-15(21)12-25)18-19(23-13)24-20(27)26(18)11-14-6-3-4-8-16(14)22-2;/h3-4,6,8,10,15H,5,7,9,11-12,21H2,1H3,(H,23,24,27);1H4/t15-;/m1./s1.
What are the key properties of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane?
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane has a molecular weight of 378.48 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-one;methane is sourced from PubChem (CID 158433617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).