N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C22H20N4O5 — CID 1270850

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)nc(OC)n1
InChIInChI=1S/C22H20N4O5/c1-30-16-10-15(24-22(25-16)31-2)23-19(27)11-5-7-14(8-6-11)26-20(28)17-12-3-4-13(9-12)18(17)21(26)29/h3-8,10,12-13,17-18H,9H2,1-2H3,(H,23,24,25,27)/t12-,13+,17+,18-
InChIKeyRLOZDLYZGJLKAB-VUWOVVPOSA-N
MW420.43 g/mol
LogP2.06
Rot. Bonds5

About N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 1270850) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID1270850
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)nc(OC)n1
InChIInChI=1S/C22H20N4O5/c1-30-16-10-15(24-22(25-16)31-2)23-19(27)11-5-7-14(8-6-11)26-20(28)17-12-3-4-13(9-12)18(17)21(26)29/h3-8,10,12-13,17-18H,9H2,1-2H3,(H,23,24,25,27)/t12-,13+,17+,18-
InChIKeyRLOZDLYZGJLKAB-VUWOVVPOSA-N
XLogP2.06
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 1270850) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is COc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is RLOZDLYZGJLKAB-VUWOVVPOSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-30-16-10-15(24-22(25-16)31-2)23-19(27)11-5-7-14(8-6-11)26-20(28)17-12-3-4-13(9-12)18(17)21(26)29/h3-8,10,12-13,17-18H,9H2,1-2H3,(H,23,24,25,27)/t12-,13+,17+,18-.
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 420.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 1270850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).