2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile

C36H44N4O3S — CID 156545252

About 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile

2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile (PubChem CID 156545252) has the molecular formula C36H44N4O3S and a molecular weight of 612.84 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile
• PubChem CID: 156545252
• Molecular Formula: C36H44N4O3S
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.31
• IUPAC Name: 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile
• SMILES: N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@@H]1CCC[C@H]1CCCO
• InChI: InChI=1S/C36H44N4O3S/c37-27-36(30-8-2-1-3-9-30,35-10-4-6-29(35)7-5-23-41)31-17-21-39(22-18-31)24-28-25-40(26-28)32-11-13-33(14-12-32)44(42,43)34-15-19-38-20-16-34/h1-3,8-9,11-16,19-20,28-29,31,35,41H,4-7,10,17-18,21-26H2/t29-,35+,36?/m0/s1
• InChIKey: SQZQCHWNIYWPNQ-NBJJWORNSA-N
• XLogP: 5.71
• TPSA: 97.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.84
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile?

The IUPAC name of 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile (CID 156545252) is 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile?

The canonical SMILES for 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile is N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)[C@@H]1CCC[C@H]1CCCO.

What is the InChIKey of 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile?

The InChIKey is SQZQCHWNIYWPNQ-NBJJWORNSA-N. The full InChI is InChI=1S/C36H44N4O3S/c37-27-36(30-8-2-1-3-9-30,35-10-4-6-29(35)7-5-23-41)31-17-21-39(22-18-31)24-28-25-40(26-28)32-11-13-33(14-12-32)44(42,43)34-15-19-38-20-16-34/h1-3,8-9,11-16,19-20,28-29,31,35,41H,4-7,10,17-18,21-26H2/t29-,35+,36?/m0/s1.

What are the key properties of 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile?

2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile has a molecular weight of 612.84 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 156545252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).