1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea

C17H18N4O3 — CID 3240497

IUPAC1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea
SMILESCC(NC(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H18N4O3/c1-9(19-17(24)20-12-4-2-3-7-18-12)21-15(22)13-10-5-6-11(8-10)14(13)16(21)23/h2-7,9-11,13-14H,8H2,1H3,(H2,18,19,20,24)
InChIKeyOOCQXOJFFJJXLF-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.36
Rot. Bonds3

About 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea

1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea (PubChem CID 3240497) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea
PubChem CID3240497
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea
SMILESCC(NC(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H18N4O3/c1-9(19-17(24)20-12-4-2-3-7-18-12)21-15(22)13-10-5-6-11(8-10)14(13)16(21)23/h2-7,9-11,13-14H,8H2,1H3,(H2,18,19,20,24)
InChIKeyOOCQXOJFFJJXLF-UHFFFAOYSA-N
XLogP1.36
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea (CID 3240497) is 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea is CC(NC(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea?
The InChIKey is OOCQXOJFFJJXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-9(19-17(24)20-12-4-2-3-7-18-12)21-15(22)13-10-5-6-11(8-10)14(13)16(21)23/h2-7,9-11,13-14H,8H2,1H3,(H2,18,19,20,24).
What are the key properties of 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea?
1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea has a molecular weight of 326.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 3240497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).