4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

C20H27N3O3 — CID 133119416

IUPAC4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3N)CC2=O)c1
InChIInChI=1S/C20H27N3O3/c1-26-16-4-2-3-13(9-16)11-22-7-8-23(12-17(22)24)20(25)18-14-5-6-15(10-14)19(18)21/h2-4,9,14-15,18-19H,5-8,10-12,21H2,1H3/t14-,15+,18-,19+/m0/s1
InChIKeyNZFAWXSRQOKCNV-QGWWYQLQSA-N
MW357.45 g/mol
LogP1.24
Rot. Bonds4

About 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 133119416) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID133119416
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3N)CC2=O)c1
InChIInChI=1S/C20H27N3O3/c1-26-16-4-2-3-13(9-16)11-22-7-8-23(12-17(22)24)20(25)18-14-5-6-15(10-14)19(18)21/h2-4,9,14-15,18-19H,5-8,10-12,21H2,1H3/t14-,15+,18-,19+/m0/s1
InChIKeyNZFAWXSRQOKCNV-QGWWYQLQSA-N
XLogP1.24
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 119795936
1-[(3-methoxyphenyl)methyl]-4-(oxolane-3-carbonyl)piperazin-2-one
CID 118771406
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98150026
4-(2-methoxybutanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70753862
4-[(3-methoxyphenyl)methyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 126423329
4-(2-hydroxy-2-phenylacetyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70714022
4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 133127866
4-[2-(5-aminotetrazol-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 86284780
1-[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70754693
1-[(3-methoxyphenyl)methyl]-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-2-one
CID 70718784
1-[(3-methoxyphenyl)methyl]-4-(4-propylpyrimidine-5-carbonyl)piperazin-2-one
CID 118784345
1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one
CID 171386257

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 133119416) is 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2CCN(C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3N)CC2=O)c1.
What is the InChIKey of 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is NZFAWXSRQOKCNV-QGWWYQLQSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-26-16-4-2-3-13(9-16)11-22-7-8-23(12-17(22)24)20(25)18-14-5-6-15(10-14)19(18)21/h2-4,9,14-15,18-19H,5-8,10-12,21H2,1H3/t14-,15+,18-,19+/m0/s1.
What are the key properties of 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 357.45 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 133119416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).