[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone

C26H26ClN4O+ — CID 58024026

IUPAC[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1ccc(C2CCN(C(=O)c3[nH]c(-c4cccc(Cl)c4)c4cccc[n+]34)C2)cc1
InChIInChI=1S/C26H25ClN4O/c1-29(2)22-11-9-18(10-12-22)20-13-15-30(17-20)26(32)25-28-24(19-6-5-7-21(27)16-19)23-8-3-4-14-31(23)25/h3-12,14,16,20H,13,15,17H2,1-2H3/p+1
InChIKeyDALDGKYNWRWEOG-UHFFFAOYSA-O
MW445.97 g/mol
LogP4.77
Rot. Bonds4

About [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone

[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 58024026) has the molecular formula C26H26ClN4O+ and a molecular weight of 445.97 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
PubChem CID58024026
Molecular FormulaC26H26ClN4O+
Molecular Weight445.97 g/mol
Exact Mass445.18
IUPAC Name[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1ccc(C2CCN(C(=O)c3[nH]c(-c4cccc(Cl)c4)c4cccc[n+]34)C2)cc1
InChIInChI=1S/C26H25ClN4O/c1-29(2)22-11-9-18(10-12-22)20-13-15-30(17-20)26(32)25-28-24(19-6-5-7-21(27)16-19)23-8-3-4-14-31(23)25/h3-12,14,16,20H,13,15,17H2,1-2H3/p+1
InChIKeyDALDGKYNWRWEOG-UHFFFAOYSA-O
XLogP4.77
TPSA43.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 58023825
[1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 171931857
4-[(3R)-3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 129352590
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
3-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 57329601
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
[5-(3-chlorophenyl)-1,2-oxazol-4-yl]-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 59170215
5-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 166204209
[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168601
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
3-[4-[methyl(phenoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid
CID 129307503

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone (CID 58024026) is [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone is CN(C)c1ccc(C2CCN(C(=O)c3[nH]c(-c4cccc(Cl)c4)c4cccc[n+]34)C2)cc1.
What is the InChIKey of [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is DALDGKYNWRWEOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25ClN4O/c1-29(2)22-11-9-18(10-12-22)20-13-15-30(17-20)26(32)25-28-24(19-6-5-7-21(27)16-19)23-8-3-4-14-31(23)25/h3-12,14,16,20H,13,15,17H2,1-2H3/p+1.
What are the key properties of [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 445.97 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58024026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).