[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

C20H26N2O2 — CID 7354682

IUPAC[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C20H26N2O2/c1-24-19-4-2-3-17(13-19)20(23)22-9-7-21(8-10-22)14-18-12-15-5-6-16(18)11-15/h2-6,13,15-16,18H,7-12,14H2,1H3/t15-,16-,18+/m1/s1
InChIKeyHVAVOXHNZSHXEB-NUJGCVRESA-N
MW326.44 g/mol
LogP2.67
Rot. Bonds4

About [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 7354682) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID7354682
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C20H26N2O2/c1-24-19-4-2-3-17(13-19)20(23)22-9-7-21(8-10-22)14-18-12-15-5-6-16(18)11-15/h2-6,13,15-16,18H,7-12,14H2,1H3/t15-,16-,18+/m1/s1
InChIKeyHVAVOXHNZSHXEB-NUJGCVRESA-N
XLogP2.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
CID 17384916
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389439
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 7108948
[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 98194660
(3-methoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930350
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 139403659
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 139403658
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51926336
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 11861969
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 7354682) is [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(C[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c1.
What is the InChIKey of [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is HVAVOXHNZSHXEB-NUJGCVRESA-N. The full InChI is InChI=1S/C20H26N2O2/c1-24-19-4-2-3-17(13-19)20(23)22-9-7-21(8-10-22)14-18-12-15-5-6-16(18)11-15/h2-6,13,15-16,18H,7-12,14H2,1H3/t15-,16-,18+/m1/s1.
What are the key properties of [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 326.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 7354682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).