2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one

C29H31N3O4 — CID 118125442

IUPAC2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one
SMILESCOCC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C29H31N3O4/c1-29(18-35-2)28(34)32(17-19-11-13-31(16-19)27(33)22-7-8-22)26(30-29)21-5-3-20(4-6-21)23-9-10-25-24(15-23)12-14-36-25/h3-6,9-10,12,14-15,19,22H,7-8,11,13,16-18H2,1-2H3/t19-,29?/m1/s1
InChIKeyLJHGYUZIOSSATJ-COBFLCELSA-N
MW485.58 g/mol
LogP4.35
Rot. Bonds7

About 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one

2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one (PubChem CID 118125442) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one.

Molecular Properties

Compound Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one
PubChem CID118125442
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one
SMILESCOCC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C29H31N3O4/c1-29(18-35-2)28(34)32(17-19-11-13-31(16-19)27(33)22-7-8-22)26(30-29)21-5-3-20(4-6-21)23-9-10-25-24(15-23)12-14-36-25/h3-6,9-10,12,14-15,19,22H,7-8,11,13,16-18H2,1-2H3/t19-,29?/m1/s1
InChIKeyLJHGYUZIOSSATJ-COBFLCELSA-N
XLogP4.35
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-5-(4-(benzofuran-5-yl)phenyl)-6-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 90001554
1-[(3R)-3-[[5-[4-(1-benzofuran-5-yl)phenyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-6-yl]methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 145960543
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145961063
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145962120
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145962440
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145962726
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145963234
(R)-2-(4-(benzofuran-5-yl)phenyl)-1-((1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125422
(R)-2-(4-(benzofuran-5-yl)phenyl)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125357
(4RS)-2-(4-(Benzofuran-5-yl)phenyl)-1-(((R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4-methyl-4-phenyl-1H-imidazol-5(4H)-one
CID 118125436
(4RS)-2-(4-(Benzofuran-5-yl)phenyl)-1-(((R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4-cyclopropyl-4-methyl-1H-imidazol-5(4H)-one
CID 118125476
(5R,6S)-3-[4-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)dibenzofuran-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44331940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one (CID 118125442) is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one is COCC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one?
The InChIKey is LJHGYUZIOSSATJ-COBFLCELSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-29(18-35-2)28(34)32(17-19-11-13-31(16-19)27(33)22-7-8-22)26(30-29)21-5-3-20(4-6-21)23-9-10-25-24(15-23)12-14-36-25/h3-6,9-10,12,14-15,19,22H,7-8,11,13,16-18H2,1-2H3/t19-,29?/m1/s1.
What are the key properties of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one?
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one has a molecular weight of 485.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(methoxymethyl)-5-methylimidazol-4-one is sourced from PubChem (CID 118125442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).