[1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate

C26H34N2O6 — CID 21363669

IUPAC[1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate
SMILESCCC(=O)OC1(C(=O)C(=O)N2C3CCCC2C2=CC(C4CCCC4)C(=O)CN2C3=O)CCCC1
InChIInChI=1S/C26H34N2O6/c1-2-22(30)34-26(12-5-6-13-26)23(31)25(33)28-18-10-7-11-19(28)24(32)27-15-21(29)17(14-20(18)27)16-8-3-4-9-16/h14,16-19H,2-13,15H2,1H3
InChIKeyGNMBQEUYKSJZGX-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.69
Rot. Bonds5

About [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate

[1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate (PubChem CID 21363669) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate.

Molecular Properties

Compound Name[1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate
PubChem CID21363669
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name[1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate
SMILESCCC(=O)OC1(C(=O)C(=O)N2C3CCCC2C2=CC(C4CCCC4)C(=O)CN2C3=O)CCCC1
InChIInChI=1S/C26H34N2O6/c1-2-22(30)34-26(12-5-6-13-26)23(31)25(33)28-18-10-7-11-19(28)24(32)27-15-21(29)17(14-20(18)27)16-8-3-4-9-16/h14,16-19H,2-13,15H2,1H3
InChIKeyGNMBQEUYKSJZGX-UHFFFAOYSA-N
XLogP2.69
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate?
The IUPAC name of [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate (CID 21363669) is [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate.
What is the SMILES notation for [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate?
The canonical SMILES for [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate is CCC(=O)OC1(C(=O)C(=O)N2C3CCCC2C2=CC(C4CCCC4)C(=O)CN2C3=O)CCCC1.
What is the InChIKey of [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate?
The InChIKey is GNMBQEUYKSJZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-2-22(30)34-26(12-5-6-13-26)23(31)25(33)28-18-10-7-11-19(28)24(32)27-15-21(29)17(14-20(18)27)16-8-3-4-9-16/h14,16-19H,2-13,15H2,1H3.
What are the key properties of [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate?
[1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate has a molecular weight of 470.57 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate is sourced from PubChem (CID 21363669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).