4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C26H24N4O4 — CID 129052418

IUPAC4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(OC)nccc32)C1
InChIInChI=1S/C26H24N4O4/c1-3-23(31)28-16-14-19(17-28)29-22-13-15-27-25(33-2)24(22)30(26(29)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20/h3-13,15,19H,1,14,16-17H2,2H3/t19-/m1/s1
InChIKeyFPCOCBULXJHIIE-LJQANCHMSA-N
MW456.50 g/mol
LogP3.95
Rot. Bonds6

About 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129052418) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129052418
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(OC)nccc32)C1
InChIInChI=1S/C26H24N4O4/c1-3-23(31)28-16-14-19(17-28)29-22-13-15-27-25(33-2)24(22)30(26(29)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20/h3-13,15,19H,1,14,16-17H2,2H3/t19-/m1/s1
InChIKeyFPCOCBULXJHIIE-LJQANCHMSA-N
XLogP3.95
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenoxyphenyl)-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-b]pyridin-2-one
CID 129032034
6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one
CID 129032329
(3R)-3-[4-amino-3-[4-(4-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
CID 174798347
4-amino-3-[4-[4-(dimethylamino)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 126700274
3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129051787
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-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129031804
3-[3-chloro-4-(4-methoxyphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 129031912
3-[4-(2-fluoro-3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129032107
4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one
CID 126700572
1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 129032208
4-amino-1-[(3R)-1-(3-chloropropanoyl)piperidin-3-yl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 168956416

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129052418) is 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(OC)nccc32)C1.
What is the InChIKey of 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is FPCOCBULXJHIIE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-3-23(31)28-16-14-19(17-28)29-22-13-15-27-25(33-2)24(22)30(26(29)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20/h3-13,15,19H,1,14,16-17H2,2H3/t19-/m1/s1.
What are the key properties of 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 456.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129052418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).