1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea

C18H20N4O3 — CID 98230803

IUPAC1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea
SMILESC[C@H](NC(=O)Nc1ccccn1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H20N4O3/c1-10(20-18(25)21-13-4-2-3-9-19-13)22-16(23)14-11-5-6-12(8-7-11)15(14)17(22)24/h2-6,9-12,14-15H,7-8H2,1H3,(H2,19,20,21,25)/t10-,11+,12+,14+,15+/m1/s1
InChIKeyQBFJMXHONRKKAK-SQLGEJSKSA-N
MW340.38 g/mol
LogP1.75
Rot. Bonds3

About 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea

1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea (PubChem CID 98230803) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea
PubChem CID98230803
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea
SMILESC[C@H](NC(=O)Nc1ccccn1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H20N4O3/c1-10(20-18(25)21-13-4-2-3-9-19-13)22-16(23)14-11-5-6-12(8-7-11)15(14)17(22)24/h2-6,9-12,14-15H,7-8H2,1H3,(H2,19,20,21,25)/t10-,11+,12+,14+,15+/m1/s1
InChIKeyQBFJMXHONRKKAK-SQLGEJSKSA-N
XLogP1.75
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.75
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-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea (CID 98230803) is 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea is C[C@H](NC(=O)Nc1ccccn1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea?
The InChIKey is QBFJMXHONRKKAK-SQLGEJSKSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-10(20-18(25)21-13-4-2-3-9-19-13)22-16(23)14-11-5-6-12(8-7-11)15(14)17(22)24/h2-6,9-12,14-15H,7-8H2,1H3,(H2,19,20,21,25)/t10-,11+,12+,14+,15+/m1/s1.
What are the key properties of 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea?
1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea has a molecular weight of 340.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 98230803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).