[(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C18H17N5O5 — CID 142295082

IUPAC[(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILES[H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)OC)c2n1C1C[C@@H]1C2
InChIInChI=1S/C18H17N5O5/c1-8-13(15(24)18(26)27-2)12-7-9-6-11(9)23(12)14(8)17(25)28-22-16-10(21-19)4-3-5-20-16/h3-5,9,11,19H,6-7H2,1-2H3,(H,20,22)/b21-19-/t9-,11?/m1/s1
InChIKeyWSEPYXNEFKOMQT-GPDHDUGLSA-N
MW383.36 g/mol
LogP2.51
Rot. Bonds6

About [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

[(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 142295082) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

Compound Name[(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID142295082
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name[(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILES[H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)OC)c2n1C1C[C@@H]1C2
InChIInChI=1S/C18H17N5O5/c1-8-13(15(24)18(26)27-2)12-7-9-6-11(9)23(12)14(8)17(25)28-22-16-10(21-19)4-3-5-20-16/h3-5,9,11,19H,6-7H2,1-2H3,(H,20,22)/b21-19-/t9-,11?/m1/s1
InChIKeyWSEPYXNEFKOMQT-GPDHDUGLSA-N
XLogP2.51
TPSA135.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The IUPAC name of [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 142295082) is [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.
What is the SMILES notation for [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The canonical SMILES for [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is [H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)OC)c2n1C1C[C@@H]1C2.
What is the InChIKey of [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is WSEPYXNEFKOMQT-GPDHDUGLSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-8-13(15(24)18(26)27-2)12-7-9-6-11(9)23(12)14(8)17(25)28-22-16-10(21-19)4-3-5-20-16/h3-5,9,11,19H,6-7H2,1-2H3,(H,20,22)/b21-19-/t9-,11?/m1/s1.
What are the key properties of [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
[(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-diazenyl-2-pyridinyl)amino] (4R)-7-(2-methoxy-2-oxoacetyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 142295082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).