5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one

C22H27ClN4O3S — CID 121305415

IUPAC5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCS(=O)(=O)N1CC2(CC(Cc3cn[nH]c3-c3ccc4c(c3Cl)CCC(=O)N4C)C2)C1
InChIInChI=1S/C22H27ClN4O3S/c1-3-31(29,30)27-12-22(13-27)9-14(10-22)8-15-11-24-25-21(15)17-4-6-18-16(20(17)23)5-7-19(28)26(18)2/h4,6,11,14H,3,5,7-10,12-13H2,1-2H3,(H,24,25)
InChIKeyMXFNLDBICZLXTK-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.24
Rot. Bonds5

About 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one

5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 121305415) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID121305415
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCS(=O)(=O)N1CC2(CC(Cc3cn[nH]c3-c3ccc4c(c3Cl)CCC(=O)N4C)C2)C1
InChIInChI=1S/C22H27ClN4O3S/c1-3-31(29,30)27-12-22(13-27)9-14(10-22)8-15-11-24-25-21(15)17-4-6-18-16(20(17)23)5-7-19(28)26(18)2/h4,6,11,14H,3,5,7-10,12-13H2,1-2H3,(H,24,25)
InChIKeyMXFNLDBICZLXTK-UHFFFAOYSA-N
XLogP3.24
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one (CID 121305415) is 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one is CCS(=O)(=O)N1CC2(CC(Cc3cn[nH]c3-c3ccc4c(c3Cl)CCC(=O)N4C)C2)C1.
What is the InChIKey of 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is MXFNLDBICZLXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-3-31(29,30)27-12-22(13-27)9-14(10-22)8-15-11-24-25-21(15)17-4-6-18-16(20(17)23)5-7-19(28)26(18)2/h4,6,11,14H,3,5,7-10,12-13H2,1-2H3,(H,24,25).
What are the key properties of 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one?
5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 463.00 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-5-yl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121305415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).