1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

C29H30N2O5 — CID 163127971

IUPAC1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CC2CN(C(C)=O)C(Cc3ccccc3)CN2C(=O)c2ccccc2)cc2c1OCO2
InChIInChI=1S/C29H30N2O5/c1-20(32)30-17-25(14-22-15-26(34-2)28-27(16-22)35-19-36-28)31(29(33)23-11-7-4-8-12-23)18-24(30)13-21-9-5-3-6-10-21/h3-12,15-16,24-25H,13-14,17-19H2,1-2H3
InChIKeyFAJQATXXQQHVIW-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.95
Rot. Bonds6

About 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 163127971) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID163127971
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CC2CN(C(C)=O)C(Cc3ccccc3)CN2C(=O)c2ccccc2)cc2c1OCO2
InChIInChI=1S/C29H30N2O5/c1-20(32)30-17-25(14-22-15-26(34-2)28-27(16-22)35-19-36-28)31(29(33)23-11-7-4-8-12-23)18-24(30)13-21-9-5-3-6-10-21/h3-12,15-16,24-25H,13-14,17-19H2,1-2H3
InChIKeyFAJQATXXQQHVIW-UHFFFAOYSA-N
XLogP3.95
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone 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

1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 146683261
1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 139586352
(E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 166633795
1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 162973459
[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 75396212
(3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one
CID 146684651
(E)-1-[(2S,5S)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 169492350
5-acetyl-6-benzyl-10-hydroxy-13-methoxy-11-phenyl-15,17-dioxa-5,8-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),12,14(18)-trien-9-one
CID 163135030
1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 166633696
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 10966911
methyl 2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
CID 57051435

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (CID 163127971) is 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is COc1cc(CC2CN(C(C)=O)C(Cc3ccccc3)CN2C(=O)c2ccccc2)cc2c1OCO2.
What is the InChIKey of 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is FAJQATXXQQHVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-20(32)30-17-25(14-22-15-26(34-2)28-27(16-22)35-19-36-28)31(29(33)23-11-7-4-8-12-23)18-24(30)13-21-9-5-3-6-10-21/h3-12,15-16,24-25H,13-14,17-19H2,1-2H3.
What are the key properties of 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 486.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 163127971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).