2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C25H27N3O3 — CID 97000779

IUPAC2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(-c2cnc([C@H]3CCCN3C(=O)C[C@H]3CCOc4ccccc43)[nH]2)c1
InChIInChI=1S/C25H27N3O3/c1-30-19-7-4-6-18(14-19)21-16-26-25(27-21)22-9-5-12-28(22)24(29)15-17-11-13-31-23-10-3-2-8-20(17)23/h2-4,6-8,10,14,16-17,22H,5,9,11-13,15H2,1H3,(H,26,27)/t17-,22-/m1/s1
InChIKeyBAQPDALSLIAGOY-VGOFRKELSA-N
MW417.51 g/mol
LogP4.71
Rot. Bonds5

About 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 97000779) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID97000779
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(-c2cnc([C@H]3CCCN3C(=O)C[C@H]3CCOc4ccccc43)[nH]2)c1
InChIInChI=1S/C25H27N3O3/c1-30-19-7-4-6-18(14-19)21-16-26-25(27-21)22-9-5-12-28(22)24(29)15-17-11-13-31-23-10-3-2-8-20(17)23/h2-4,6-8,10,14,16-17,22H,5,9,11-13,15H2,1H3,(H,26,27)/t17-,22-/m1/s1
InChIKeyBAQPDALSLIAGOY-VGOFRKELSA-N
XLogP4.71
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

[(2S)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 97009815
3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 58079242
[(2S)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355182
(E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155945779
[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 58079252
1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 174731623
methyl N-[(2S)-1-[(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]sulfonyloxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 142736585
3-amino-1-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 119890340
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779512
2-(3-fluoro-4-methoxyphenyl)-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 126766506
tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66588272
4-(cyclopropylmethyl)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholine
CID 78151247

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 97000779) is 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is COc1cccc(-c2cnc([C@H]3CCCN3C(=O)C[C@H]3CCOc4ccccc43)[nH]2)c1.
What is the InChIKey of 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is BAQPDALSLIAGOY-VGOFRKELSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-30-19-7-4-6-18(14-19)21-16-26-25(27-21)22-9-5-12-28(22)24(29)15-17-11-13-31-23-10-3-2-8-20(17)23/h2-4,6-8,10,14,16-17,22H,5,9,11-13,15H2,1H3,(H,26,27)/t17-,22-/m1/s1.
What are the key properties of 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97000779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).