3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one

C27H26N4O4 — CID 129032356

IUPAC3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](c2nccc3[nH]c(=O)n(-c4ccc(Oc5cccc(OCC)c5)cc4)c23)C1
InChIInChI=1S/C27H26N4O4/c1-3-24(32)30-15-13-18(17-30)25-26-23(12-14-28-25)29-27(33)31(26)19-8-10-20(11-9-19)35-22-7-5-6-21(16-22)34-4-2/h3,5-12,14,16,18H,1,4,13,15,17H2,2H3,(H,29,33)/t18-/m1/s1
InChIKeyRVUFRLLTHJOABC-GOSISDBHSA-N
MW470.53 g/mol
LogP4.41
Rot. Bonds7

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

3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one (PubChem CID 129032356) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one
PubChem CID129032356
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](c2nccc3[nH]c(=O)n(-c4ccc(Oc5cccc(OCC)c5)cc4)c23)C1
InChIInChI=1S/C27H26N4O4/c1-3-24(32)30-15-13-18(17-30)25-26-23(12-14-28-25)29-27(33)31(26)19-8-10-20(11-9-19)35-22-7-5-6-21(16-22)34-4-2/h3,5-12,14,16,18H,1,4,13,15,17H2,2H3,(H,29,33)/t18-/m1/s1
InChIKeyRVUFRLLTHJOABC-GOSISDBHSA-N
XLogP4.41
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 167131582
4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one
CID 126700572
4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129052418
6-(2-oxo-1-pyrrolidin-2-ylbut-3-enyl)-3-(4-phenoxyphenyl)-1H-imidazo[4,5-c]pyridin-2-one
CID 129031881
1-(4-phenoxyphenyl)-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-b]pyridin-2-one
CID 129032034
1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 123985802
7-amino-1-[4-(3,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628674
7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628812
7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628849
3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129051787
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one (CID 129032356) is 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](c2nccc3[nH]c(=O)n(-c4ccc(Oc5cccc(OCC)c5)cc4)c23)C1.
What is the InChIKey of 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is RVUFRLLTHJOABC-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-24(32)30-15-13-18(17-30)25-26-23(12-14-28-25)29-27(33)31(26)19-8-10-20(11-9-19)35-22-7-5-6-21(16-22)34-4-2/h3,5-12,14,16,18H,1,4,13,15,17H2,2H3,(H,29,33)/t18-/m1/s1.
What are the key properties of 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one?
3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 470.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).