N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine

C36H50N6OS — CID 166724205

About N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine

N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine (PubChem CID 166724205) has the molecular formula C36H50N6OS and a molecular weight of 614.90 g/mol. Its IUPAC name is N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine.

Molecular Properties

• Compound Name: N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine
• PubChem CID: 166724205
• Molecular Formula: C36H50N6OS
• Molecular Weight: 614.90 g/mol
• Exact Mass: 614.38
• IUPAC Name: N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine
• SMILES: CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(OSN(C)c5cnn(C)c5)cc4)C3)CC2)C1
• InChI: InChI=1S/C36H50N6OS/c1-4-40-25-29-9-5-8-12-35(29)36(27-40,30-10-6-7-11-30)31-17-19-41(20-18-31)22-28-23-42(24-28)32-13-15-34(16-14-32)43-44-39(3)33-21-37-38(2)26-33/h5,8-9,12-16,21,26,28,30-31H,4,6-7,10-11,17-20,22-25,27H2,1-3H3
• InChIKey: BAHYZHBWHQGZMD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 40.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.90
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine?

The IUPAC name of N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine (CID 166724205) is N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine.

What is the SMILES notation for N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine?

The canonical SMILES for N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine is CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(OSN(C)c5cnn(C)c5)cc4)C3)CC2)C1.

What is the InChIKey of N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine?

The InChIKey is BAHYZHBWHQGZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6OS/c1-4-40-25-29-9-5-8-12-35(29)36(27-40,30-10-6-7-11-30)31-17-19-41(20-18-31)22-28-23-42(24-28)32-13-15-34(16-14-32)43-44-39(3)33-21-37-38(2)26-33/h5,8-9,12-16,21,26,28,30-31H,4,6-7,10-11,17-20,22-25,27H2,1-3H3.

What are the key properties of N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine?

N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine has a molecular weight of 614.90 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine is sourced from PubChem (CID 166724205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).