8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine

C27H35N7O3S — CID 156550695

IUPAC8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3cnnc(N4CCC5(CCO5)CC4)n3)cc12
InChIInChI=1S/C27H35N7O3S/c1-18(2)20-4-5-23(34-15-19(16-34)17-38(3,35)36)22-13-28-24(12-21(20)22)30-25-14-29-32-26(31-25)33-9-6-27(7-10-33)8-11-37-27/h4-5,12-14,18-19H,6-11,15-17H2,1-3H3,(H,28,30,31,32)
InChIKeyJNYGFVJEZTXCSW-UHFFFAOYSA-N
MW537.69 g/mol
LogP3.53
Rot. Bonds7

About 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine

8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 156550695) has the molecular formula C27H35N7O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

Compound Name8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine
PubChem CID156550695
Molecular FormulaC27H35N7O3S
Molecular Weight537.69 g/mol
Exact Mass537.25
IUPAC Name8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3cnnc(N4CCC5(CCO5)CC4)n3)cc12
InChIInChI=1S/C27H35N7O3S/c1-18(2)20-4-5-23(34-15-19(16-34)17-38(3,35)36)22-13-28-24(12-21(20)22)30-25-14-29-32-26(31-25)33-9-6-27(7-10-33)8-11-37-27/h4-5,12-14,18-19H,6-11,15-17H2,1-3H3,(H,28,30,31,32)
InChIKeyJNYGFVJEZTXCSW-UHFFFAOYSA-N
XLogP3.53
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine?
The IUPAC name of 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine (CID 156550695) is 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine.
What is the SMILES notation for 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine?
The canonical SMILES for 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3cnnc(N4CCC5(CCO5)CC4)n3)cc12.
What is the InChIKey of 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine?
The InChIKey is JNYGFVJEZTXCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3S/c1-18(2)20-4-5-23(34-15-19(16-34)17-38(3,35)36)22-13-28-24(12-21(20)22)30-25-14-29-32-26(31-25)33-9-6-27(7-10-33)8-11-37-27/h4-5,12-14,18-19H,6-11,15-17H2,1-3H3,(H,28,30,31,32).
What are the key properties of 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine?
8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 537.69 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(methylsulfonylmethyl)azetidin-1-yl]-N-[3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 156550695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).