4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

C21H29N3O3 — CID 133127866

IUPAC4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)CCN3C[C@H]4CC[C@@H]3C4)CC2=O)c1
InChIInChI=1S/C21H29N3O3/c1-27-19-4-2-3-16(12-19)14-23-9-10-24(15-21(23)26)20(25)7-8-22-13-17-5-6-18(22)11-17/h2-4,12,17-18H,5-11,13-15H2,1H3/t17-,18+/m0/s1
InChIKeyFBUDJYZOZQDADW-ZWKOTPCHSA-N
MW371.48 g/mol
LogP1.74
Rot. Bonds6

About 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 133127866) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID133127866
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)CCN3C[C@H]4CC[C@@H]3C4)CC2=O)c1
InChIInChI=1S/C21H29N3O3/c1-27-19-4-2-3-16(12-19)14-23-9-10-24(15-21(23)26)20(25)7-8-22-13-17-5-6-18(22)11-17/h2-4,12,17-18H,5-11,13-15H2,1H3/t17-,18+/m0/s1
InChIKeyFBUDJYZOZQDADW-ZWKOTPCHSA-N
XLogP1.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-(oxolane-3-carbonyl)piperazin-2-one
CID 118771406
1-[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70754693
4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 133119416
4-(2-methoxybutanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70753862
4-[2-(5-aminotetrazol-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 86284780
4-(2-hydroxy-2-phenylacetyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70714022
4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 26322037
4-[(3-methoxyphenyl)methyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 126423329
1-[(4-methoxyphenyl)methyl]-4-[3-[(2R)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
CID 97210382
1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one
CID 171386257
1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one
CID 95142391

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 133127866) is 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2CCN(C(=O)CCN3C[C@H]4CC[C@@H]3C4)CC2=O)c1.
What is the InChIKey of 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is FBUDJYZOZQDADW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-27-19-4-2-3-16(12-19)14-23-9-10-24(15-21(23)26)20(25)7-8-22-13-17-5-6-18(22)11-17/h2-4,12,17-18H,5-11,13-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 371.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 133127866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).