[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

C28H38N4O4 — CID 13304686

IUPAC[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
SMILESCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C28H38N4O4/c1-2-3-4-8-24(33)36-22(18-30-14-16-31(17-15-30)23-7-5-6-13-29-23)19-32-27(34)25-20-9-10-21(12-11-20)26(25)28(32)35/h5-7,9-10,13,20-22,25-26H,2-4,8,11-12,14-19H2,1H3
InChIKeyNCTWKILKEGXFRC-UHFFFAOYSA-N
MW494.64 g/mol
LogP2.89
Rot. Bonds10

About [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

[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 (PubChem CID 13304686) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID13304686
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name[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
SMILESCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C28H38N4O4/c1-2-3-4-8-24(33)36-22(18-30-14-16-31(17-15-30)23-7-5-6-13-29-23)19-32-27(34)25-20-9-10-21(12-11-20)26(25)28(32)35/h5-7,9-10,13,20-22,25-26H,2-4,8,11-12,14-19H2,1H3
InChIKeyNCTWKILKEGXFRC-UHFFFAOYSA-N
XLogP2.89
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of [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?
The InChIKey is NCTWKILKEGXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-2-3-4-8-24(33)36-22(18-30-14-16-31(17-15-30)23-7-5-6-13-29-23)19-32-27(34)25-20-9-10-21(12-11-20)26(25)28(32)35/h5-7,9-10,13,20-22,25-26H,2-4,8,11-12,14-19H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 494.64 g/mol, XLogP of 2.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 13304686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).