[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate

C33H41N7O2 — CID 138651470

About [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate

[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate (PubChem CID 138651470) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
• PubChem CID: 138651470
• Molecular Formula: C33H41N7O2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.33
• IUPAC Name: [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
• SMILES: CNC(=O)O[C@H]1CCC[C@@H]1C(Cn1cnnc1)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
• InChI: InChI=1S/C33H41N7O2/c1-35-32(41)42-31-9-5-8-30(31)33(22-39-23-36-37-24-39,27-6-3-2-4-7-27)28-14-16-38(17-15-28)19-26-20-40(21-26)29-12-10-25(18-34)11-13-29/h2-4,6-7,10-13,23-24,26,28,30-31H,5,8-9,14-17,19-22H2,1H3,(H,35,41)/t30-,31-,33?/m0/s1
• InChIKey: HLSHXZRVQQLSKT-KZNDPDLVSA-N
• XLogP: 4.46
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate?

The IUPAC name of [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate (CID 138651470) is [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate.

What is the SMILES notation for [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate?

The canonical SMILES for [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate is CNC(=O)O[C@H]1CCC[C@@H]1C(Cn1cnnc1)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1.

What is the InChIKey of [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate?

The InChIKey is HLSHXZRVQQLSKT-KZNDPDLVSA-N. The full InChI is InChI=1S/C33H41N7O2/c1-35-32(41)42-31-9-5-8-30(31)33(22-39-23-36-37-24-39,27-6-3-2-4-7-27)28-14-16-38(17-15-28)19-26-20-40(21-26)29-12-10-25(18-34)11-13-29/h2-4,6-7,10-13,23-24,26,28,30-31H,5,8-9,14-17,19-22H2,1H3,(H,35,41)/t30-,31-,33?/m0/s1.

What are the key properties of [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate?

[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate has a molecular weight of 567.74 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 138651470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).