(4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one

C22H28N4O3S — CID 92561679

IUPAC(4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESCc1cccc([C@@H]2CN(S(=O)(=O)CCc3ccncc3)C[C@]23CCCCC(=O)N3)n1
InChIInChI=1S/C22H28N4O3S/c1-17-5-4-6-20(24-17)19-15-26(16-22(19)11-3-2-7-21(27)25-22)30(28,29)14-10-18-8-12-23-13-9-18/h4-6,8-9,12-13,19H,2-3,7,10-11,14-16H2,1H3,(H,25,27)/t19-,22+/m0/s1
InChIKeyAOHIFSHNQBTJRX-SIKLNZKXSA-N
MW428.56 g/mol
LogP2.19
Rot. Bonds5

About (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92561679) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92561679
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESCc1cccc([C@@H]2CN(S(=O)(=O)CCc3ccncc3)C[C@]23CCCCC(=O)N3)n1
InChIInChI=1S/C22H28N4O3S/c1-17-5-4-6-20(24-17)19-15-26(16-22(19)11-3-2-7-21(27)25-22)30(28,29)14-10-18-8-12-23-13-9-18/h4-6,8-9,12-13,19H,2-3,7,10-11,14-16H2,1H3,(H,25,27)/t19-,22+/m0/s1
InChIKeyAOHIFSHNQBTJRX-SIKLNZKXSA-N
XLogP2.19
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-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 (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one (CID 92561679) is (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one is Cc1cccc([C@@H]2CN(S(=O)(=O)CCc3ccncc3)C[C@]23CCCCC(=O)N3)n1.
What is the InChIKey of (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is AOHIFSHNQBTJRX-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-17-5-4-6-20(24-17)19-15-26(16-22(19)11-3-2-7-21(27)25-22)30(28,29)14-10-18-8-12-23-13-9-18/h4-6,8-9,12-13,19H,2-3,7,10-11,14-16H2,1H3,(H,25,27)/t19-,22+/m0/s1.
What are the key properties of (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 428.56 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(6-methyl-2-pyridinyl)-2-(2-pyridin-4-ylethylsulfonyl)-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92561679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).