[(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate

C38H50N6O3S — CID 166724190

About [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate

[(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate (PubChem CID 166724190) has the molecular formula C38H50N6O3S and a molecular weight of 670.92 g/mol. Its IUPAC name is [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
• PubChem CID: 166724190
• Molecular Formula: C38H50N6O3S
• Molecular Weight: 670.92 g/mol
• Exact Mass: 670.37
• IUPAC Name: [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
• SMILES: CNC(=O)O[C@H]1CCCC1C1(C2CCN(CC3CN(c4ccc(OSN(C)c5ccncc5)cc4)C3)CC2)CN(C)Cc2ccccc21
• InChI: InChI=1S/C38H50N6O3S/c1-39-37(45)46-36-10-6-9-35(36)38(27-41(2)26-29-7-4-5-8-34(29)38)30-17-21-43(22-18-30)23-28-24-44(25-28)32-11-13-33(14-12-32)47-48-42(3)31-15-19-40-20-16-31/h4-5,7-8,11-16,19-20,28,30,35-36H,6,9-10,17-18,21-27H2,1-3H3,(H,39,45)/t35?,36-,38?/m0/s1
• InChIKey: GKEJBFWUYHXWGZ-IAFYLTJJSA-N
• XLogP: 6.22
• TPSA: 73.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.92
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

The IUPAC name of [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate (CID 166724190) is [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate.

What is the SMILES notation for [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

The canonical SMILES for [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate is CNC(=O)O[C@H]1CCCC1C1(C2CCN(CC3CN(c4ccc(OSN(C)c5ccncc5)cc4)C3)CC2)CN(C)Cc2ccccc21.

What is the InChIKey of [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

The InChIKey is GKEJBFWUYHXWGZ-IAFYLTJJSA-N. The full InChI is InChI=1S/C38H50N6O3S/c1-39-37(45)46-36-10-6-9-35(36)38(27-41(2)26-29-7-4-5-8-34(29)38)30-17-21-43(22-18-30)23-28-24-44(25-28)32-11-13-33(14-12-32)47-48-42(3)31-15-19-40-20-16-31/h4-5,7-8,11-16,19-20,28,30,35-36H,6,9-10,17-18,21-27H2,1-3H3,(H,39,45)/t35?,36-,38?/m0/s1.

What are the key properties of [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate?

[(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate has a molecular weight of 670.92 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 166724190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).