[(1S,7R)-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

C28H37N3O4 — CID 25197917

IUPAC[(1S,7R)-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
SMILESCC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C28H37N3O4/c1-19-17-28(35-21(3)32)18-20(2)23(19)24-25(28)27(34)31(26(24)33)12-8-7-11-29-13-15-30(16-14-29)22-9-5-4-6-10-22/h4-6,9-10,17,20,23-25H,7-8,11-16,18H2,1-3H3/t20?,23-,24?,25?,28-/m1/s1
InChIKeyRAMUXFACRQWRIT-KYGBUSRBSA-N
MW479.62 g/mol
LogP3.11
Rot. Bonds7

About [(1S,7R)-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

[(1S,7R)-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 (PubChem CID 25197917) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is [(1S,7R)-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.

Molecular Properties

Compound Name[(1S,7R)-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
PubChem CID25197917
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name[(1S,7R)-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
SMILESCC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C28H37N3O4/c1-19-17-28(35-21(3)32)18-20(2)23(19)24-25(28)27(34)31(26(24)33)12-8-7-11-29-13-15-30(16-14-29)22-9-5-4-6-10-22/h4-6,9-10,17,20,23-25H,7-8,11-16,18H2,1-3H3/t20?,23-,24?,25?,28-/m1/s1
InChIKeyRAMUXFACRQWRIT-KYGBUSRBSA-N
XLogP3.11
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(1S,7R)-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 with MolForge

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Related Compounds

[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
[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-[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
[8,11-Dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565434
[4-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565435
[4-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565436
[4-[4-(4-Benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565378
[4-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3,5,8-trioxo-4-azatricyclo[5.2.2.02,6]undecan-1-yl] acetate
CID 129904011
11-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione
CID 24204155
[(1S,7R)-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 25197918

Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-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?
The IUPAC name of [(1S,7R)-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 25197917) is [(1S,7R)-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.
What is the SMILES notation for [(1S,7R)-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?
The canonical SMILES for [(1S,7R)-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 is CC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of [(1S,7R)-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?
The InChIKey is RAMUXFACRQWRIT-KYGBUSRBSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-19-17-28(35-21(3)32)18-20(2)23(19)24-25(28)27(34)31(26(24)33)12-8-7-11-29-13-15-30(16-14-29)22-9-5-4-6-10-22/h4-6,9-10,17,20,23-25H,7-8,11-16,18H2,1-3H3/t20?,23-,24?,25?,28-/m1/s1.
What are the key properties of [(1S,7R)-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?
[(1S,7R)-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 has a molecular weight of 479.62 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-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 is sourced from PubChem (CID 25197917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).