4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one

C21H21N3O4 — CID 90628749

IUPAC4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)cc(=O)o1
InChIInChI=1S/C21H21N3O4/c1-15-10-19(11-20(25)27-15)28-18-6-8-24(13-18)21(26)17-4-2-16(3-5-17)12-23-9-7-22-14-23/h2-5,7,9-11,14,18H,6,8,12-13H2,1H3
InChIKeyYVEAYLVSEQAONX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.49
Rot. Bonds5

About 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 90628749) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID90628749
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)cc(=O)o1
InChIInChI=1S/C21H21N3O4/c1-15-10-19(11-20(25)27-15)28-18-6-8-24(13-18)21(26)17-4-2-16(3-5-17)12-23-9-7-22-14-23/h2-5,7,9-11,14,18H,6,8,12-13H2,1H3
InChIKeyYVEAYLVSEQAONX-UHFFFAOYSA-N
XLogP2.49
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 122260177
4-[1-[4-(3,4-dichlorophenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 121155785
4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628996
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629098
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-pyrazin-2-yloxypiperidin-1-yl]methanone
CID 100644530
4-[1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628714
N-[4-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 90628659
6-methyl-4-[(3R)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877879
4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628699
[4-(imidazol-1-ylmethyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165004

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one (CID 90628749) is 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)cc(=O)o1.
What is the InChIKey of 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is YVEAYLVSEQAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-15-10-19(11-20(25)27-15)28-18-6-8-24(13-18)21(26)17-4-2-16(3-5-17)12-23-9-7-22-14-23/h2-5,7,9-11,14,18H,6,8,12-13H2,1H3.
What are the key properties of 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 379.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90628749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).