[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone

C26H31N3O3 — CID 29257669

IUPAC[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone
SMILESC=Cc1ccc(C(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1
InChIInChI=1S/C26H31N3O3/c1-2-20-5-8-22(9-6-20)26(30)29-11-3-4-23(18-29)28-14-12-27(13-15-28)17-21-7-10-24-25(16-21)32-19-31-24/h2,5-10,16,23H,1,3-4,11-15,17-19H2/t23-/m1/s1
InChIKeyUKFTWJAKXJBXAT-HSZRJFAPSA-N
MW433.55 g/mol
LogP3.48
Rot. Bonds5

About [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone

[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone (PubChem CID 29257669) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone
PubChem CID29257669
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone
SMILESC=Cc1ccc(C(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1
InChIInChI=1S/C26H31N3O3/c1-2-20-5-8-22(9-6-20)26(30)29-11-3-4-23(18-29)28-14-12-27(13-15-28)17-21-7-10-24-25(16-21)32-19-31-24/h2,5-10,16,23H,1,3-4,11-15,17-19H2/t23-/m1/s1
InChIKeyUKFTWJAKXJBXAT-HSZRJFAPSA-N
XLogP3.48
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)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

[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 45185681
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 51635588
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone
CID 29027108
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 56886383
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 29029817
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 29023733
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51635462
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide
CID 29149493

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone?
The IUPAC name of [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone (CID 29257669) is [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone.
What is the SMILES notation for [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone?
The canonical SMILES for [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone is C=Cc1ccc(C(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1.
What is the InChIKey of [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone?
The InChIKey is UKFTWJAKXJBXAT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-20-5-8-22(9-6-20)26(30)29-11-3-4-23(18-29)28-14-12-27(13-15-28)17-21-7-10-24-25(16-21)32-19-31-24/h2,5-10,16,23H,1,3-4,11-15,17-19H2/t23-/m1/s1.
What are the key properties of [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone?
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone has a molecular weight of 433.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone is sourced from PubChem (CID 29257669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).