[8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

C26H34N4O5 — CID 44565433

IUPAC[8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIInChI=1S/C26H34N4O5/c1-17-15-26(35-19(3)31)16-18(2)21(17)22-23(26)25(33)30(24(22)32)34-14-6-9-28-10-12-29(13-11-28)20-7-4-5-8-27-20/h4-5,7-8,15,18,21-23H,6,9-14,16H2,1-3H3
InChIKeyUQSHHWKIQCOPBU-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.04
Rot. Bonds7

About [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

[8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 44565433) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.

Molecular Properties

Compound Name[8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID44565433
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name[8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIInChI=1S/C26H34N4O5/c1-17-15-26(35-19(3)31)16-18(2)21(17)22-23(26)25(33)30(24(22)32)34-14-6-9-28-10-12-29(13-11-28)20-7-4-5-8-27-20/h4-5,7-8,15,18,21-23H,6,9-14,16H2,1-3H3
InChIKeyUQSHHWKIQCOPBU-UHFFFAOYSA-N
XLogP2.04
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[8,11-Dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565359
(16,18-Dioxo-17-pyridin-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl) acetate
CID 379880
[1-(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
CID 3069581
(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[4-(2-pyridyl)piperazin-1-yl]methyl} decahydronaphtho[2,3-b]furan-2-one
CID 25420769
3-(4-Pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 5086861
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-((4-(pyridin-2-yl)piperazin-1-yl)methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
CID 16400925
[3,5,8-Trioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecan-1-yl] acetate
CID 129903910
[3,5,8-Trioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecan-1-yl] acetate
CID 129904008
5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 4593998
[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
CID 13304606
[1-(3,5-Dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
CID 13304686
[1-(3,5-Dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
CID 13304689

Frequently Asked Questions

What is the IUPAC name of [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The IUPAC name of [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 44565433) is [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.
What is the SMILES notation for [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The canonical SMILES for [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)C12.
What is the InChIKey of [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is UQSHHWKIQCOPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-17-15-26(35-19(3)31)16-18(2)21(17)22-23(26)25(33)30(24(22)32)34-14-6-9-28-10-12-29(13-11-28)20-7-4-5-8-27-20/h4-5,7-8,15,18,21-23H,6,9-14,16H2,1-3H3.
What are the key properties of [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 482.58 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8,11-dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 44565433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).