ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H22N4O2 — CID 18447313

IUPACethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(Nc1ccc3[nH]ncc3c1)C2
InChIInChI=1S/C17H22N4O2/c1-2-23-17(22)21-14-4-5-15(21)9-13(8-14)19-12-3-6-16-11(7-12)10-18-20-16/h3,6-7,10,13-15,19H,2,4-5,8-9H2,1H3,(H,18,20)
InChIKeyNSAFQBXFLJFESE-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.13
Rot. Bonds3

About ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 18447313) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID18447313
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nameethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(Nc1ccc3[nH]ncc3c1)C2
InChIInChI=1S/C17H22N4O2/c1-2-23-17(22)21-14-4-5-15(21)9-13(8-14)19-12-3-6-16-11(7-12)10-18-20-16/h3,6-7,10,13-15,19H,2,4-5,8-9H2,1H3,(H,18,20)
InChIKeyNSAFQBXFLJFESE-UHFFFAOYSA-N
XLogP3.13
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 18447313) is ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(Nc1ccc3[nH]ncc3c1)C2.
What is the InChIKey of ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NSAFQBXFLJFESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-23-17(22)21-14-4-5-15(21)9-13(8-14)19-12-3-6-16-11(7-12)10-18-20-16/h3,6-7,10,13-15,19H,2,4-5,8-9H2,1H3,(H,18,20).
What are the key properties of ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-indazol-5-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 18447313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).