dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate

C15H18N4O6 — CID 22213771

IUPACdimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate
SMILESCOC(=O)NN[C@@]1(C(=O)OC)NN=C(C(=O)OC)[C@]23C=CC=C[C@]12C3
InChIInChI=1S/C15H18N4O6/c1-23-10(20)9-13-6-4-5-7-14(13,8-13)15(18-16-9,11(21)24-2)19-17-12(22)25-3/h4-7,18-19H,8H2,1-3H3,(H,17,22)/t13-,14-,15-/m1/s1
InChIKeyLIAAHXUALJBZHF-RBSFLKMASA-N
MW350.33 g/mol
LogP-0.65
Rot. Bonds4

About dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate

dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate (PubChem CID 22213771) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate
PubChem CID22213771
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Namedimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate
SMILESCOC(=O)NN[C@@]1(C(=O)OC)NN=C(C(=O)OC)[C@]23C=CC=C[C@]12C3
InChIInChI=1S/C15H18N4O6/c1-23-10(20)9-13-6-4-5-7-14(13,8-13)15(18-16-9,11(21)24-2)19-17-12(22)25-3/h4-7,18-19H,8H2,1-3H3,(H,17,22)/t13-,14-,15-/m1/s1
InChIKeyLIAAHXUALJBZHF-RBSFLKMASA-N
XLogP-0.65
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate?
The IUPAC name of dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate (CID 22213771) is dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate is COC(=O)NN[C@@]1(C(=O)OC)NN=C(C(=O)OC)[C@]23C=CC=C[C@]12C3.
What is the InChIKey of dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate?
The InChIKey is LIAAHXUALJBZHF-RBSFLKMASA-N. The full InChI is InChI=1S/C15H18N4O6/c1-23-10(20)9-13-6-4-5-7-14(13,8-13)15(18-16-9,11(21)24-2)19-17-12(22)25-3/h4-7,18-19H,8H2,1-3H3,(H,17,22)/t13-,14-,15-/m1/s1.
What are the key properties of dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate?
dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate has a molecular weight of 350.33 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate is sourced from PubChem (CID 22213771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).