[1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone

C19H25BrN2O3 — CID 86804882

IUPAC[1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
SMILESCOC1CN(C(=O)C2CCCN2C(=O)c2ccc(Br)cc2)CCC1C
InChIInChI=1S/C19H25BrN2O3/c1-13-9-11-21(12-17(13)25-2)19(24)16-4-3-10-22(16)18(23)14-5-7-15(20)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3
InChIKeyGKJGQSJURVZRSB-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.94
Rot. Bonds3

About [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone

[1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone (PubChem CID 86804882) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
PubChem CID86804882
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Name[1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
SMILESCOC1CN(C(=O)C2CCCN2C(=O)c2ccc(Br)cc2)CCC1C
InChIInChI=1S/C19H25BrN2O3/c1-13-9-11-21(12-17(13)25-2)19(24)16-4-3-10-22(16)18(23)14-5-7-15(20)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3
InChIKeyGKJGQSJURVZRSB-UHFFFAOYSA-N
XLogP2.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 120660043
(2S)-1-(3-methoxy-4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 102962553
[(2S)-1-(4-tert-butylbenzoyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285892
(3-bromo-4-fluorophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677604
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
(3-ethylazetidin-1-yl)-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]methanone
CID 136547093
[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 119172337
(3-aminopiperidin-1-yl)-(1-benzoylpyrrolidin-2-yl)methanone
CID 119380930
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 60613077
[(2S)-1-(2,3-dimethylquinoxaline-6-carbonyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110305814

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone (CID 86804882) is [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone is COC1CN(C(=O)C2CCCN2C(=O)c2ccc(Br)cc2)CCC1C.
What is the InChIKey of [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is GKJGQSJURVZRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c1-13-9-11-21(12-17(13)25-2)19(24)16-4-3-10-22(16)18(23)14-5-7-15(20)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3.
What are the key properties of [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone?
[1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 409.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 86804882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).