1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one

C26H22N4O3 — CID 129032208

IUPAC1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
InChIInChI=1S/C26H22N4O3/c1-2-6-25(31)28-16-14-20(18-28)30-23-13-15-27-17-24(23)29(26(30)32)19-9-11-22(12-10-19)33-21-7-4-3-5-8-21/h3-5,7-13,15,17,20H,14,16,18H2,1H3
InChIKeyRCZYCHREMNSVAU-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.78
Rot. Bonds4

About 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one

1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129032208) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
PubChem CID129032208
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
InChIInChI=1S/C26H22N4O3/c1-2-6-25(31)28-16-14-20(18-28)30-23-13-15-27-17-24(23)29(26(30)32)19-9-11-22(12-10-19)33-21-7-4-3-5-8-21/h3-5,7-13,15,17,20H,14,16,18H2,1H3
InChIKeyRCZYCHREMNSVAU-UHFFFAOYSA-N
XLogP3.78
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129031804
3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129051787
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one
CID 175375579
3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129032107
3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129031905
3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 129031912
3-(3-chloro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 129031940
1-(4-phenoxyphenyl)-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-b]pyridin-2-one
CID 129032034
4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129052418
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384
3-[4-(3-chloro-2-methoxyphenoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 167131442
1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 167131439

Frequently Asked Questions

What is the IUPAC name of 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one (CID 129032208) is 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one is CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1.
What is the InChIKey of 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is RCZYCHREMNSVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-2-6-25(31)28-16-14-20(18-28)30-23-13-15-27-17-24(23)29(26(30)32)19-9-11-22(12-10-19)33-21-7-4-3-5-8-21/h3-5,7-13,15,17,20H,14,16,18H2,1H3.
What are the key properties of 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one?
1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 438.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).