5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine

C22H23NO2S — CID 22907575

IUPAC5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine
SMILESCc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CCCC3)nc1
InChIInChI=1S/C22H23NO2S/c1-16-5-10-21(23-15-16)20-14-22(11-3-4-12-22)13-19(20)17-6-8-18(9-7-17)26(2,24)25/h5-10,13-15H,3-4,11-12H2,1-2H3
InChIKeyDPOJWNPMHNDUFU-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.83
Rot. Bonds3

About 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine

5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine (PubChem CID 22907575) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine.

Molecular Properties

Compound Name5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine
PubChem CID22907575
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine
SMILESCc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CCCC3)nc1
InChIInChI=1S/C22H23NO2S/c1-16-5-10-21(23-15-16)20-14-22(11-3-4-12-22)13-19(20)17-6-8-18(9-7-17)26(2,24)25/h5-10,13-15H,3-4,11-12H2,1-2H3
InChIKeyDPOJWNPMHNDUFU-UHFFFAOYSA-N
XLogP4.83
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine?
The IUPAC name of 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine (CID 22907575) is 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine.
What is the SMILES notation for 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine?
The canonical SMILES for 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine is Cc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CCCC3)nc1.
What is the InChIKey of 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine?
The InChIKey is DPOJWNPMHNDUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-16-5-10-21(23-15-16)20-14-22(11-3-4-12-22)13-19(20)17-6-8-18(9-7-17)26(2,24)25/h5-10,13-15H,3-4,11-12H2,1-2H3.
What are the key properties of 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine?
5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine has a molecular weight of 365.50 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine is sourced from PubChem (CID 22907575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).