1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide

C17H18N4O — CID 142760019

IUPAC1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide
SMILESC#Cc1ccc2c(C(N)=O)nn([C@H]3CN4CCC3CC4)c2c1
InChIInChI=1S/C17H18N4O/c1-2-11-3-4-13-14(9-11)21(19-16(13)17(18)22)15-10-20-7-5-12(15)6-8-20/h1,3-4,9,12,15H,5-8,10H2,(H2,18,22)/t15-/m0/s1
InChIKeyNTZNNOZZDPRUER-HNNXBMFYSA-N
MW294.36 g/mol
LogP1.38
Rot. Bonds2

About 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide

1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide (PubChem CID 142760019) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide
PubChem CID142760019
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide
SMILESC#Cc1ccc2c(C(N)=O)nn([C@H]3CN4CCC3CC4)c2c1
InChIInChI=1S/C17H18N4O/c1-2-11-3-4-13-14(9-11)21(19-16(13)17(18)22)15-10-20-7-5-12(15)6-8-20/h1,3-4,9,12,15H,5-8,10H2,(H2,18,22)/t15-/m0/s1
InChIKeyNTZNNOZZDPRUER-HNNXBMFYSA-N
XLogP1.38
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide?
The IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide (CID 142760019) is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide?
The canonical SMILES for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide is C#Cc1ccc2c(C(N)=O)nn([C@H]3CN4CCC3CC4)c2c1.
What is the InChIKey of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide?
The InChIKey is NTZNNOZZDPRUER-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-11-3-4-13-14(9-11)21(19-16(13)17(18)22)15-10-20-7-5-12(15)6-8-20/h1,3-4,9,12,15H,5-8,10H2,(H2,18,22)/t15-/m0/s1.
What are the key properties of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide?
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide is sourced from PubChem (CID 142760019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).