9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

C23H28N6O — CID 56968452

IUPAC9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(C)nc(N2CCC3(CCCN(Cc4[nH]nc5ccccc45)C3=O)CC2)n1
InChIInChI=1S/C23H28N6O/c1-16-14-17(2)25-22(24-16)28-12-9-23(10-13-28)8-5-11-29(21(23)30)15-20-18-6-3-4-7-19(18)26-27-20/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,26,27)
InChIKeyDKTDTHNAAZHBNI-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.38
Rot. Bonds3

About 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 56968452) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID56968452
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(C)nc(N2CCC3(CCCN(Cc4[nH]nc5ccccc45)C3=O)CC2)n1
InChIInChI=1S/C23H28N6O/c1-16-14-17(2)25-22(24-16)28-12-9-23(10-13-28)8-5-11-29(21(23)30)15-20-18-6-3-4-7-19(18)26-27-20/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,26,27)
InChIKeyDKTDTHNAAZHBNI-UHFFFAOYSA-N
XLogP3.38
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (CID 56968452) is 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(C)nc(N2CCC3(CCCN(Cc4[nH]nc5ccccc45)C3=O)CC2)n1.
What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is DKTDTHNAAZHBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-16-14-17(2)25-22(24-16)28-12-9-23(10-13-28)8-5-11-29(21(23)30)15-20-18-6-3-4-7-19(18)26-27-20/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,26,27).
What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 404.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dimethylpyrimidin-2-yl)-2-(2H-indazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 56968452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).