2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline

C16H23N3O2S — CID 121153744

IUPAC2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(N1CCCC1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H23N3O2S/c20-22(21,18-8-3-4-9-18)19-12-16(13-19)17-10-7-14-5-1-2-6-15(14)11-17/h1-2,5-6,16H,3-4,7-13H2
InChIKeyBXQIURFGVAWIKG-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.07
Rot. Bonds3

About 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline

2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 121153744) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID121153744
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(N1CCCC1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H23N3O2S/c20-22(21,18-8-3-4-9-18)19-12-16(13-19)17-10-7-14-5-1-2-6-15(14)11-17/h1-2,5-6,16H,3-4,7-13H2
InChIKeyBXQIURFGVAWIKG-UHFFFAOYSA-N
XLogP1.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153678
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153642
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 119099897
2-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153679
2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153655
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153688
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
(3R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-amine
CID 102977640
2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153674
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
2-(azetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 62785737

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline (CID 121153744) is 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(N1CCCC1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BXQIURFGVAWIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-22(21,18-8-3-4-9-18)19-12-16(13-19)17-10-7-14-5-1-2-6-15(14)11-17/h1-2,5-6,16H,3-4,7-13H2.
What are the key properties of 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline?
2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 321.45 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 121153744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).