1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea

C21H20N4O3 — CID 53277010

IUPAC1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea
SMILESO=C(NCN1C(=O)C2C3C=CC(CC3)C2C1=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C21H20N4O3/c26-19-17-12-3-4-13(6-5-12)18(17)20(27)25(19)11-23-21(28)24-15-7-8-16-14(10-15)2-1-9-22-16/h1-4,7-10,12-13,17-18H,5-6,11H2,(H2,23,24,28)
InChIKeyGVSKRHLWAREZEI-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.51
Rot. Bonds3

About 1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea

1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea (PubChem CID 53277010) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea.

Molecular Properties

Compound Name1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea
PubChem CID53277010
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea
SMILESO=C(NCN1C(=O)C2C3C=CC(CC3)C2C1=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C21H20N4O3/c26-19-17-12-3-4-13(6-5-12)18(17)20(27)25(19)11-23-21(28)24-15-7-8-16-14(10-15)2-1-9-22-16/h1-4,7-10,12-13,17-18H,5-6,11H2,(H2,23,24,28)
InChIKeyGVSKRHLWAREZEI-UHFFFAOYSA-N
XLogP2.51
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.51
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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Related Compounds

(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide
CID 98305178
1-(4-bromophenyl)-3-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 129450179
1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98305408
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-6-ylpropanamide
CID 98123588
N,N'-di(quinolin-6-yl)propanediamide
CID 2837594
2-(cyclopropylmethylamino)-N-quinolin-6-ylacetamide
CID 62634785
3-(quinolin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3173103
1-[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-3-quinolin-6-ylurea
CID 97282429
1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98231849
2-chloro-N-quinolin-6-ylacetamide
CID 3144388
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea
CID 50740498
3-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-N-quinolin-6-ylazetidine-1-carboxamide
CID 122275037

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)methyl]-3-quinolin-6-ylurea?
The IUPAC name of 1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea (CID 53277010) is 1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea.
What is the SMILES notation for 1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea?
The canonical SMILES for 1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea is O=C(NCN1C(=O)C2C3C=CC(CC3)C2C1=O)Nc1ccc2ncccc2c1.
What is the InChIKey of 1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea?
The InChIKey is GVSKRHLWAREZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-19-17-12-3-4-13(6-5-12)18(17)20(27)25(19)11-23-21(28)24-15-7-8-16-14(10-15)2-1-9-22-16/h1-4,7-10,12-13,17-18H,5-6,11H2,(H2,23,24,28).
What are the key properties of 1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea?
1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea has a molecular weight of 376.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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)methyl]-3-quinolin-6-ylurea is sourced from PubChem (CID 53277010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).