[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

C29H39N3O6 — CID 10256308

IUPAC[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
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(OC(C)=O)(CC4(C)C)C3C2=O)CC1
InChIInChI=1S/C29H39N3O6/c1-19(33)38-29-17-21(34)24(28(2,3)18-29)23-25(29)27(36)32(26(23)35)12-8-7-11-30-13-15-31(16-14-30)20-9-5-6-10-22(20)37-4/h5-6,9-10,23-25H,7-8,11-18H2,1-4H3
InChIKeyDPWUKQLYJJZSJQ-UHFFFAOYSA-N
MW525.65 g/mol
LogP2.52
Rot. Bonds8

About [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

[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 (PubChem CID 10256308) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10256308
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Name[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
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(OC(C)=O)(CC4(C)C)C3C2=O)CC1
InChIInChI=1S/C29H39N3O6/c1-19(33)38-29-17-21(34)24(28(2,3)18-29)23-25(29)27(36)32(26(23)35)12-8-7-11-30-13-15-31(16-14-30)20-9-5-6-10-22(20)37-4/h5-6,9-10,23-25H,7-8,11-18H2,1-4H3
InChIKeyDPWUKQLYJJZSJQ-UHFFFAOYSA-N
XLogP2.52
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
[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
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
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
[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565421
4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565454
4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 49771337
4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 49771339
4-[2-Hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 49771365
[17-(2-Methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate
CID 379878

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(OC(C)=O)(CC4(C)C)C3C2=O)CC1.
What is the InChIKey of [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?
The InChIKey is DPWUKQLYJJZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-19(33)38-29-17-21(34)24(28(2,3)18-29)23-25(29)27(36)32(26(23)35)12-8-7-11-30-13-15-31(16-14-30)20-9-5-6-10-22(20)37-4/h5-6,9-10,23-25H,7-8,11-18H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 525.65 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10256308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).