methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

C16H15N5O4 — CID 58595705

IUPACmethyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)N1C[C@H]2CC1[C@@H]1C(=O)N(c3cnc(C#N)c(C)c3)C(=O)N21
InChIInChI=1S/C16H15N5O4/c1-8-3-9(6-18-11(8)5-17)21-14(22)13-12-4-10(20(13)15(21)23)7-19(12)16(24)25-2/h3,6,10,12-13H,4,7H2,1-2H3/t10-,12?,13-/m1/s1
InChIKeyGDTWRWNYUFZZKM-SJMSNRFBSA-N
MW341.33 g/mol
LogP0.62
Rot. Bonds1

About methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 58595705) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID58595705
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Namemethyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)N1C[C@H]2CC1[C@@H]1C(=O)N(c3cnc(C#N)c(C)c3)C(=O)N21
InChIInChI=1S/C16H15N5O4/c1-8-3-9(6-18-11(8)5-17)21-14(22)13-12-4-10(20(13)15(21)23)7-19(12)16(24)25-2/h3,6,10,12-13H,4,7H2,1-2H3/t10-,12?,13-/m1/s1
InChIKeyGDTWRWNYUFZZKM-SJMSNRFBSA-N
XLogP0.62
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 58595705) is methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is COC(=O)N1C[C@H]2CC1[C@@H]1C(=O)N(c3cnc(C#N)c(C)c3)C(=O)N21.
What is the InChIKey of methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is GDTWRWNYUFZZKM-SJMSNRFBSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-8-3-9(6-18-11(8)5-17)21-14(22)13-12-4-10(20(13)15(21)23)7-19(12)16(24)25-2/h3,6,10,12-13H,4,7H2,1-2H3/t10-,12?,13-/m1/s1.
What are the key properties of methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 58595705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).