[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

C29H39N3O5 — CID 44565336

IUPAC[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIInChI=1S/C29H39N3O5/c1-19-17-29(37-21(3)33)18-20(2)24(19)25-26(29)28(35)32(27(25)34)12-8-7-11-30-13-15-31(16-14-30)22-9-5-6-10-23(22)36-4/h5-6,9-10,17,20,24-26H,7-8,11-16,18H2,1-4H3
InChIKeyMGMRQABEGQLUFM-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.12
Rot. Bonds8

About [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 44565336) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID44565336
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Name[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIInChI=1S/C29H39N3O5/c1-19-17-29(37-21(3)33)18-20(2)24(19)25-26(29)28(35)32(27(25)34)12-8-7-11-30-13-15-31(16-14-30)22-9-5-6-10-23(22)36-4/h5-6,9-10,17,20,24-26H,7-8,11-16,18H2,1-4H3
InChIKeyMGMRQABEGQLUFM-UHFFFAOYSA-N
XLogP3.12
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9887185
[4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-8,8-dimethyl-3,5,11-trioxo-4-azatricyclo[5.2.2.02,6]undecan-1-yl] acetate
CID 10256308
(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10502507
N-[2-{4-(2-Methoxyphenyl)-piperazin-1-yl}-ethyl]-3-cyclohexyl-pyrrolidine-2,5-dione
CID 25266785
1-Ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565334
1-Methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44565335
[8,11-Dimethyl-3,5-dioxo-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565360
[4-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565361
4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565379
[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565406
[8,11-Dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565418
4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565419

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The IUPAC name of [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 44565336) is [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.
What is the SMILES notation for [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The canonical SMILES for [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1.
What is the InChIKey of [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is MGMRQABEGQLUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-19-17-29(37-21(3)33)18-20(2)24(19)25-26(29)28(35)32(27(25)34)12-8-7-11-30-13-15-31(16-14-30)22-9-5-6-10-23(22)36-4/h5-6,9-10,17,20,24-26H,7-8,11-16,18H2,1-4H3.
What are the key properties of [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 509.65 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 44565336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).