3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

C29H30N8O3S — CID 165154397

About 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (PubChem CID 165154397) has the molecular formula C29H30N8O3S and a molecular weight of 570.68 g/mol. Its IUPAC name is 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
• PubChem CID: 165154397
• Molecular Formula: C29H30N8O3S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.22
• IUPAC Name: 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
• SMILES: [C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H30N8O3S/c1-20-11-21(12-22-15-35(3)10-9-25(20)22)26-14-32-27(30)28(34-26)40-23-13-33-37(16-23)29(17-31-2)18-36(19-29)41(38,39)24-7-5-4-6-8-24/h4-8,11-14,16H,9-10,15,17-19H2,1,3H3,(H2,30,32)
• InChIKey: KAYHWAUQLVXGRY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 123.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The IUPAC name of 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (CID 165154397) is 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

What is the SMILES notation for 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The canonical SMILES for 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is [C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The InChIKey is KAYHWAUQLVXGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S/c1-20-11-21(12-22-15-35(3)10-9-25(20)22)26-14-32-27(30)28(34-26)40-23-13-33-37(16-23)29(17-31-2)18-36(19-29)41(38,39)24-7-5-4-6-8-24/h4-8,11-14,16H,9-10,15,17-19H2,1,3H3,(H2,30,32).

What are the key properties of 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine has a molecular weight of 570.68 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is sourced from PubChem (CID 165154397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).