2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone

C21H24N4O2 — CID 95112419

IUPAC2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CC[C@@H](Cc3nc4cccnc4n3C)C2)c1
InChIInChI=1S/C21H24N4O2/c1-24-19(23-18-7-4-9-22-21(18)24)12-16-8-10-25(14-16)20(26)13-15-5-3-6-17(11-15)27-2/h3-7,9,11,16H,8,10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyDXULORWTGGCTDS-INIZCTEOSA-N
MW364.45 g/mol
LogP2.61
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 95112419) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID95112419
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CC[C@@H](Cc3nc4cccnc4n3C)C2)c1
InChIInChI=1S/C21H24N4O2/c1-24-19(23-18-7-4-9-22-21(18)24)12-16-8-10-25(14-16)20(26)13-15-5-3-6-17(11-15)27-2/h3-7,9,11,16H,8,10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyDXULORWTGGCTDS-INIZCTEOSA-N
XLogP2.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenoxy)-1-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone
CID 83275804
1-[(3R)-3-[[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 97429258
1-[(3S)-3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 95108227
methyl 3-[[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]amino]propanoate
CID 53194516
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
2-(3-methoxyphenyl)-N-[2-(3-methylimidazo[4,5-b]pyridin-2-yl)ethyl]acetamide
CID 53143714
4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95862686
2-(3-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538365
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
2-(3-methoxyphenyl)-1-[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethanone
CID 95112565
(3S)-3-[(3-ethylimidazo[4,5-b]pyridin-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 95112501
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone (CID 95112419) is 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone is COc1cccc(CC(=O)N2CC[C@@H](Cc3nc4cccnc4n3C)C2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is DXULORWTGGCTDS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-24-19(23-18-7-4-9-22-21(18)24)12-16-8-10-25(14-16)20(26)13-15-5-3-6-17(11-15)27-2/h3-7,9,11,16H,8,10,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 364.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[(3S)-3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95112419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).