[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

C29H38N4O4 — CID 13304689

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] cyclohexanecarboxylate
SMILESO=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(CC3)C2C1=O)C1CCCCC1
InChIInChI=1S/C29H38N4O4/c34-27-25-20-9-10-21(12-11-20)26(25)28(35)33(27)19-23(37-29(36)22-6-2-1-3-7-22)18-31-14-16-32(17-15-31)24-8-4-5-13-30-24/h4-5,8-10,13,20-23,25-26H,1-3,6-7,11-12,14-19H2
InChIKeyYLUMORJPSQOVRX-UHFFFAOYSA-N
MW506.65 g/mol
LogP2.89
Rot. Bonds7

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] cyclohexanecarboxylate

[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 (PubChem CID 13304689) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 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] cyclohexanecarboxylate.

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] cyclohexanecarboxylate
PubChem CID13304689
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
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] cyclohexanecarboxylate
SMILESO=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(CC3)C2C1=O)C1CCCCC1
InChIInChI=1S/C29H38N4O4/c34-27-25-20-9-10-21(12-11-20)26(25)28(35)33(27)19-23(37-29(36)22-6-2-1-3-7-22)18-31-14-16-32(17-15-31)24-8-4-5-13-30-24/h4-5,8-10,13,20-23,25-26H,1-3,6-7,11-12,14-19H2
InChIKeyYLUMORJPSQOVRX-UHFFFAOYSA-N
XLogP2.89
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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] cyclohexanecarboxylate?
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] cyclohexanecarboxylate (CID 13304689) 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] cyclohexanecarboxylate.
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] cyclohexanecarboxylate?
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] cyclohexanecarboxylate is O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(CC3)C2C1=O)C1CCCCC1.
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] cyclohexanecarboxylate?
The InChIKey is YLUMORJPSQOVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c34-27-25-20-9-10-21(12-11-20)26(25)28(35)33(27)19-23(37-29(36)22-6-2-1-3-7-22)18-31-14-16-32(17-15-31)24-8-4-5-13-30-24/h4-5,8-10,13,20-23,25-26H,1-3,6-7,11-12,14-19H2.
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] cyclohexanecarboxylate?
[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 has a molecular weight of 506.65 g/mol, XLogP of 2.89, 7 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] cyclohexanecarboxylate is sourced from PubChem (CID 13304689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).