1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine

C14H17N3OS — CID 170172198

IUPAC1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine
SMILESCS(=O)Cc1c(N)nc(N2CCC2)c2ccccc12
InChIInChI=1S/C14H17N3OS/c1-19(18)9-12-10-5-2-3-6-11(10)14(16-13(12)15)17-7-4-8-17/h2-3,5-6H,4,7-9H2,1H3,(H2,15,16)
InChIKeyTVRIRPKUCBPUHZ-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.91
Rot. Bonds3

About 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine

1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine (PubChem CID 170172198) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine.

Molecular Properties

Compound Name1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine
PubChem CID170172198
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine
SMILESCS(=O)Cc1c(N)nc(N2CCC2)c2ccccc12
InChIInChI=1S/C14H17N3OS/c1-19(18)9-12-10-5-2-3-6-11(10)14(16-13(12)15)17-7-4-8-17/h2-3,5-6H,4,7-9H2,1H3,(H2,15,16)
InChIKeyTVRIRPKUCBPUHZ-UHFFFAOYSA-N
XLogP1.91
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine?
The IUPAC name of 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine (CID 170172198) is 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine.
What is the SMILES notation for 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine?
The canonical SMILES for 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine is CS(=O)Cc1c(N)nc(N2CCC2)c2ccccc12.
What is the InChIKey of 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine?
The InChIKey is TVRIRPKUCBPUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-19(18)9-12-10-5-2-3-6-11(10)14(16-13(12)15)17-7-4-8-17/h2-3,5-6H,4,7-9H2,1H3,(H2,15,16).
What are the key properties of 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine?
1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine has a molecular weight of 275.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-4-(methylsulfinylmethyl)isoquinolin-3-amine is sourced from PubChem (CID 170172198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).