3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol

C21H26N2O3S — CID 143450001

IUPAC3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
SMILESCC1CN2CCN(S(=O)(=O)c3ccccc3)CC2CC1c1cccc(O)c1
InChIInChI=1S/C21H26N2O3S/c1-16-14-22-10-11-23(27(25,26)20-8-3-2-4-9-20)15-18(22)13-21(16)17-6-5-7-19(24)12-17/h2-9,12,16,18,21,24H,10-11,13-15H2,1H3
InChIKeyPANAJNQDXCDZNC-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.89
Rot. Bonds3

About 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol

3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol (PubChem CID 143450001) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
PubChem CID143450001
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
SMILESCC1CN2CCN(S(=O)(=O)c3ccccc3)CC2CC1c1cccc(O)c1
InChIInChI=1S/C21H26N2O3S/c1-16-14-22-10-11-23(27(25,26)20-8-3-2-4-9-20)15-18(22)13-21(16)17-6-5-7-19(24)12-17/h2-9,12,16,18,21,24H,10-11,13-15H2,1H3
InChIKeyPANAJNQDXCDZNC-UHFFFAOYSA-N
XLogP2.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 143450059
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
3-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonylphenol
CID 81265123
3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
CID 114538277
1-(3-hydroxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258512
1-(3-hydroxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106670534
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
4-(3-phenylpyrrolidin-1-yl)sulfonylphenol
CID 62133605
3-[4-(3-propan-2-ylphenyl)sulfonylmorpholin-2-yl]phenol
CID 154737666
4-(3-hydroxyphenyl)sulfonylpiperazine-1-carboxylic acid
CID 18473250
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
7-(benzenesulfonyl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162792955

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The IUPAC name of 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol (CID 143450001) is 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The canonical SMILES for 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol is CC1CN2CCN(S(=O)(=O)c3ccccc3)CC2CC1c1cccc(O)c1.
What is the InChIKey of 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The InChIKey is PANAJNQDXCDZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-14-22-10-11-23(27(25,26)20-8-3-2-4-9-20)15-18(22)13-21(16)17-6-5-7-19(24)12-17/h2-9,12,16,18,21,24H,10-11,13-15H2,1H3.
What are the key properties of 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol has a molecular weight of 386.52 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol is sourced from PubChem (CID 143450001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).