N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide

C22H26N4OS — CID 69370741

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide
SMILESCc1csc(C2=CCC3=NN=C(C(=O)NC4CC5CCCC(C4)N5C)C3=C2)c1
InChIInChI=1S/C22H26N4OS/c1-13-8-20(28-12-13)14-6-7-19-18(9-14)21(25-24-19)22(27)23-15-10-16-4-3-5-17(11-15)26(16)2/h6,8-9,12,15-17H,3-5,7,10-11H2,1-2H3,(H,23,27)
InChIKeyVJGUOHYDQMAVOD-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.71
Rot. Bonds3

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide (PubChem CID 69370741) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide
PubChem CID69370741
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide
SMILESCc1csc(C2=CCC3=NN=C(C(=O)NC4CC5CCCC(C4)N5C)C3=C2)c1
InChIInChI=1S/C22H26N4OS/c1-13-8-20(28-12-13)14-6-7-19-18(9-14)21(25-24-19)22(27)23-15-10-16-4-3-5-17(11-15)26(16)2/h6,8-9,12,15-17H,3-5,7,10-11H2,1-2H3,(H,23,27)
InChIKeyVJGUOHYDQMAVOD-UHFFFAOYSA-N
XLogP3.71
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide (CID 69370741) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide is Cc1csc(C2=CCC3=NN=C(C(=O)NC4CC5CCCC(C4)N5C)C3=C2)c1.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide?
The InChIKey is VJGUOHYDQMAVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-13-8-20(28-12-13)14-6-7-19-18(9-14)21(25-24-19)22(27)23-15-10-16-4-3-5-17(11-15)26(16)2/h6,8-9,12,15-17H,3-5,7,10-11H2,1-2H3,(H,23,27).
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide is sourced from PubChem (CID 69370741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).