carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate

C16H18N4O4 — CID 141133093

IUPACcarbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate
SMILESNC(=O)OC(=O)c1nn([C@@H]2CN3CCC2CC3)c2cc(O)ccc12
InChIInChI=1S/C16H18N4O4/c17-16(23)24-15(22)14-11-2-1-10(21)7-12(11)20(18-14)13-8-19-5-3-9(13)4-6-19/h1-2,7,9,13,21H,3-6,8H2,(H2,17,23)/t13-/m1/s1
InChIKeyXVKFDIKYFSSTPS-CYBMUJFWSA-N
MW330.34 g/mol
LogP1.24
Rot. Bonds2

About carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate

carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate (PubChem CID 141133093) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate
PubChem CID141133093
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namecarbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate
SMILESNC(=O)OC(=O)c1nn([C@@H]2CN3CCC2CC3)c2cc(O)ccc12
InChIInChI=1S/C16H18N4O4/c17-16(23)24-15(22)14-11-2-1-10(21)7-12(11)20(18-14)13-8-19-5-3-9(13)4-6-19/h1-2,7,9,13,21H,3-6,8H2,(H2,17,23)/t13-/m1/s1
InChIKeyXVKFDIKYFSSTPS-CYBMUJFWSA-N
XLogP1.24
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate?
The IUPAC name of carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate (CID 141133093) is carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate.
What is the SMILES notation for carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate?
The canonical SMILES for carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate is NC(=O)OC(=O)c1nn([C@@H]2CN3CCC2CC3)c2cc(O)ccc12.
What is the InChIKey of carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate?
The InChIKey is XVKFDIKYFSSTPS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N4O4/c17-16(23)24-15(22)14-11-2-1-10(21)7-12(11)20(18-14)13-8-19-5-3-9(13)4-6-19/h1-2,7,9,13,21H,3-6,8H2,(H2,17,23)/t13-/m1/s1.
What are the key properties of carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate?
carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxyindazole-3-carboxylate is sourced from PubChem (CID 141133093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).