3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide

C19H25N5O2 — CID 173194641

IUPAC3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide
SMILESCC(C)NC(=O)n1nc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIInChI=1S/C19H25N5O2/c1-12(2)20-19(26)24-16-6-4-3-5-14(16)17(22-24)18(25)21-15-11-23-9-7-13(15)8-10-23/h3-6,12-13,15H,7-11H2,1-2H3,(H,20,26)(H,21,25)/t15-/m0/s1
InChIKeyHTDKCIXYYAXYAB-HNNXBMFYSA-N
MW355.44 g/mol
LogP1.83
Rot. Bonds3

About 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide

3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide (PubChem CID 173194641) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide
PubChem CID173194641
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide
SMILESCC(C)NC(=O)n1nc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIInChI=1S/C19H25N5O2/c1-12(2)20-19(26)24-16-6-4-3-5-14(16)17(22-24)18(25)21-15-11-23-9-7-13(15)8-10-23/h3-6,12-13,15H,7-11H2,1-2H3,(H,20,26)(H,21,25)/t15-/m0/s1
InChIKeyHTDKCIXYYAXYAB-HNNXBMFYSA-N
XLogP1.83
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 87712170
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-3-carboxamide
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N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide
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N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromo-1,2-benzothiazole-3-carboxamide
CID 69225502
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethylfuro[2,3-c]pyridine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide?
The IUPAC name of 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide (CID 173194641) is 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide is CC(C)NC(=O)n1nc(C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21.
What is the InChIKey of 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide?
The InChIKey is HTDKCIXYYAXYAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-12(2)20-19(26)24-16-6-4-3-5-14(16)17(22-24)18(25)21-15-11-23-9-7-13(15)8-10-23/h3-6,12-13,15H,7-11H2,1-2H3,(H,20,26)(H,21,25)/t15-/m0/s1.
What are the key properties of 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide?
3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide is sourced from PubChem (CID 173194641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).