5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one

C20H25BrN2O3 — CID 139467805

IUPAC5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one
SMILESCc1cc(C(=O)C(C)n2cc(Br)ccc2=O)c(C)n1CC1CCCOC1
InChIInChI=1S/C20H25BrN2O3/c1-13-9-18(14(2)22(13)10-16-5-4-8-26-12-16)20(25)15(3)23-11-17(21)6-7-19(23)24/h6-7,9,11,15-16H,4-5,8,10,12H2,1-3H3
InChIKeyYIFOYDZNHIHGKA-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.90
Rot. Bonds5

About 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one

5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one (PubChem CID 139467805) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one
PubChem CID139467805
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one
SMILESCc1cc(C(=O)C(C)n2cc(Br)ccc2=O)c(C)n1CC1CCCOC1
InChIInChI=1S/C20H25BrN2O3/c1-13-9-18(14(2)22(13)10-16-5-4-8-26-12-16)20(25)15(3)23-11-17(21)6-7-19(23)24/h6-7,9,11,15-16H,4-5,8,10,12H2,1-3H3
InChIKeyYIFOYDZNHIHGKA-UHFFFAOYSA-N
XLogP3.90
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-[1-[1-(cyclobutylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one
CID 139467221
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CID 139467428
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 116791196
(2S)-2-(5-bromo-2-oxo-1-pyridinyl)-N-cyclopentylpropanamide
CID 8891311
[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 154786819
2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 116791195
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[methyl(oxan-3-ylmethyl)amino]ethanone
CID 63712606
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
(1R)-1-(4-bromophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 81354216
5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
CID 114895502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one (CID 139467805) is 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one is Cc1cc(C(=O)C(C)n2cc(Br)ccc2=O)c(C)n1CC1CCCOC1.
What is the InChIKey of 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one?
The InChIKey is YIFOYDZNHIHGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-13-9-18(14(2)22(13)10-16-5-4-8-26-12-16)20(25)15(3)23-11-17(21)6-7-19(23)24/h6-7,9,11,15-16H,4-5,8,10,12H2,1-3H3.
What are the key properties of 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one?
5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one has a molecular weight of 421.34 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one is sourced from PubChem (CID 139467805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).