[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone

C21H28N2O2 — CID 94097550

IUPAC[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)CC1
InChIInChI=1S/C21H28N2O2/c1-15-14-20(21(24)22-12-10-19(25-4)11-13-22)17(3)23(15)16(2)18-8-6-5-7-9-18/h5-9,14,16,19H,10-13H2,1-4H3/t16-/m1/s1
InChIKeyQGAGCOAKBIBRAS-MRXNPFEDSA-N
MW340.47 g/mol
LogP3.97
Rot. Bonds4

About [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone

[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 94097550) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
PubChem CID94097550
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)CC1
InChIInChI=1S/C21H28N2O2/c1-15-14-20(21(24)22-12-10-19(25-4)11-13-22)17(3)23(15)16(2)18-8-6-5-7-9-18/h5-9,14,16,19H,10-13H2,1-4H3/t16-/m1/s1
InChIKeyQGAGCOAKBIBRAS-MRXNPFEDSA-N
XLogP3.97
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone with MolForge

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
CID 78871336
(3R)-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695003
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646046
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119636911
1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
CID 95589832
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112819732
2-(4-methoxypiperidine-1-carbonyl)benzoic acid
CID 43372663
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870638
1-(4-methoxypiperidin-1-yl)-2,2-diphenylethanone
CID 110725272
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210120

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone (CID 94097550) is [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone is COC1CCN(C(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)CC1.
What is the InChIKey of [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is QGAGCOAKBIBRAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-14-20(21(24)22-12-10-19(25-4)11-13-22)17(3)23(15)16(2)18-8-6-5-7-9-18/h5-9,14,16,19H,10-13H2,1-4H3/t16-/m1/s1.
What are the key properties of [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone?
[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 94097550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).