N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide

C22H26N4OS — CID 69372560

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide
SMILESCc1csc(C2=CC=C3C(=NN=C3C(=O)NC3CC4CCCC(C3)N4C)C2)c1
InChIInChI=1S/C22H26N4OS/c1-13-8-20(28-12-13)14-6-7-18-19(9-14)24-25-21(18)22(27)23-15-10-16-4-3-5-17(11-15)26(16)2/h6-8,12,15-17H,3-5,9-11H2,1-2H3,(H,23,27)
InChIKeyJWPFYPKMUCTWMH-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.71
Rot. Bonds3

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide (PubChem CID 69372560) 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)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide
PubChem CID69372560
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide
SMILESCc1csc(C2=CC=C3C(=NN=C3C(=O)NC3CC4CCCC(C3)N4C)C2)c1
InChIInChI=1S/C22H26N4OS/c1-13-8-20(28-12-13)14-6-7-18-19(9-14)24-25-21(18)22(27)23-15-10-16-4-3-5-17(11-15)26(16)2/h6-8,12,15-17H,3-5,9-11H2,1-2H3,(H,23,27)
InChIKeyJWPFYPKMUCTWMH-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)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide (CID 69372560) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(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)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide is Cc1csc(C2=CC=C3C(=NN=C3C(=O)NC3CC4CCCC(C3)N4C)C2)c1.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide?
The InChIKey is JWPFYPKMUCTWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-13-8-20(28-12-13)14-6-7-18-19(9-14)24-25-21(18)22(27)23-15-10-16-4-3-5-17(11-15)26(16)2/h6-8,12,15-17H,3-5,9-11H2,1-2H3,(H,23,27).
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6-(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)-6-(4-methylthiophen-2-yl)-7H-indazole-3-carboxamide is sourced from PubChem (CID 69372560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).