7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C29H41N3O3S — CID 11540783

IUPAC7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCS(=O)(=O)c1ccc(CN2CCN3CC(COCCCN4CCc5ccccc5C4)CCC3C2)cc1
InChIInChI=1S/C29H41N3O3S/c1-36(33,34)29-11-8-24(9-12-29)19-31-16-17-32-20-25(7-10-28(32)22-31)23-35-18-4-14-30-15-13-26-5-2-3-6-27(26)21-30/h2-3,5-6,8-9,11-12,25,28H,4,7,10,13-23H2,1H3
InChIKeyKBQSUHWEPWBSEA-UHFFFAOYSA-N
MW511.73 g/mol
LogP3.45
Rot. Bonds9

About 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 11540783) has the molecular formula C29H41N3O3S and a molecular weight of 511.73 g/mol. Its IUPAC name is 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID11540783
Molecular FormulaC29H41N3O3S
Molecular Weight511.73 g/mol
Exact Mass511.29
IUPAC Name7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCS(=O)(=O)c1ccc(CN2CCN3CC(COCCCN4CCc5ccccc5C4)CCC3C2)cc1
InChIInChI=1S/C29H41N3O3S/c1-36(33,34)29-11-8-24(9-12-29)19-31-16-17-32-20-25(7-10-28(32)22-31)23-35-18-4-14-30-15-13-26-5-2-3-6-27(26)21-30/h2-3,5-6,8-9,11-12,25,28H,4,7,10,13-23H2,1H3
InChIKeyKBQSUHWEPWBSEA-UHFFFAOYSA-N
XLogP3.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Related Compounds

7-[3-(2,6-dimethylpiperidin-1-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 11591276
2-benzyl-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466097
2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69469175
2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466346
7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 90742559
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368585
2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
CID 143182411
methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
CID 45227471
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133109803
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 11540783) is 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CS(=O)(=O)c1ccc(CN2CCN3CC(COCCCN4CCc5ccccc5C4)CCC3C2)cc1.
What is the InChIKey of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is KBQSUHWEPWBSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3S/c1-36(33,34)29-11-8-24(9-12-29)19-31-16-17-32-20-25(7-10-28(32)22-31)23-35-18-4-14-30-15-13-26-5-2-3-6-27(26)21-30/h2-3,5-6,8-9,11-12,25,28H,4,7,10,13-23H2,1H3.
What are the key properties of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 511.73 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 11540783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).