8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H27N5O2 — CID 70788328

IUPAC8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(C(=O)N2CCCC3(CCC(=O)N(Cc4cccnc4)C3)C2)n(C)n1
InChIInChI=1S/C21H27N5O2/c1-16-11-18(24(2)23-16)20(28)25-10-4-7-21(14-25)8-6-19(27)26(15-21)13-17-5-3-9-22-12-17/h3,5,9,11-12H,4,6-8,10,13-15H2,1-2H3
InChIKeyRVFITTIHZBDWTK-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.17
Rot. Bonds3

About 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70788328) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70788328
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(C(=O)N2CCCC3(CCC(=O)N(Cc4cccnc4)C3)C2)n(C)n1
InChIInChI=1S/C21H27N5O2/c1-16-11-18(24(2)23-16)20(28)25-10-4-7-21(14-25)8-6-19(27)26(15-21)13-17-5-3-9-22-12-17/h3,5,9,11-12H,4,6-8,10,13-15H2,1-2H3
InChIKeyRVFITTIHZBDWTK-UHFFFAOYSA-N
XLogP2.17
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-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 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70788328) is 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1cc(C(=O)N2CCCC3(CCC(=O)N(Cc4cccnc4)C3)C2)n(C)n1.
What is the InChIKey of 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is RVFITTIHZBDWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16-11-18(24(2)23-16)20(28)25-10-4-7-21(14-25)8-6-19(27)26(15-21)13-17-5-3-9-22-12-17/h3,5,9,11-12H,4,6-8,10,13-15H2,1-2H3.
What are the key properties of 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 381.48 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70788328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).