(4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane

C15H23N3O3S — CID 97472428

IUPAC(4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESC[C@H]1CN(c2ccccn2)C[C@@]12COCCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H23N3O3S/c1-13-9-17(14-5-3-4-6-16-14)10-15(13)11-18(22(2,19)20)7-8-21-12-15/h3-6,13H,7-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyZWZPNZKIGGLKIK-DZGCQCFKSA-N
MW325.43 g/mol
LogP0.82
Rot. Bonds2

About (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane

(4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97472428) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97472428
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESC[C@H]1CN(c2ccccn2)C[C@@]12COCCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H23N3O3S/c1-13-9-17(14-5-3-4-6-16-14)10-15(13)11-18(22(2,19)20)7-8-21-12-15/h3-6,13H,7-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyZWZPNZKIGGLKIK-DZGCQCFKSA-N
XLogP0.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97472428) is (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane is C[C@H]1CN(c2ccccn2)C[C@@]12COCCN(S(C)(=O)=O)C2.
What is the InChIKey of (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is ZWZPNZKIGGLKIK-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-13-9-17(14-5-3-4-6-16-14)10-15(13)11-18(22(2,19)20)7-8-21-12-15/h3-6,13H,7-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane?
(4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 325.43 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-10-methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97472428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).