2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C₂₃H₃₁N₅O₂ — CID 118297862

About 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297862) has the molecular formula C₂₃H₃₁N₅O₂ and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 118297862
• Molecular Formula: C₂₃H₃₁N₅O₂
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.25
• IUPAC Name: 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)N2CC(O)C2)C1
• InChI: InChI=1S/C23H31N5O2/c24-9-8-23(15-27(16-23)22(30)26-13-19(29)14-26)28-10-6-18(7-11-28)25-21-12-20(21)17-4-2-1-3-5-17/h1-5,18-21,25,29H,6-8,10-16H2/t20?,21-/m1/s1
• InChIKey: ZPVKWJUILDIPIU-BPGUCPLFSA-N
• XLogP: 1.36
• TPSA: 82.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297862) is 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)N2CC(O)C2)C1.

What is the InChIKey of 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is ZPVKWJUILDIPIU-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H31N5O2/c24-9-8-23(15-27(16-23)22(30)26-13-19(29)14-26)28-10-6-18(7-11-28)25-21-12-20(21)17-4-2-1-3-5-17/h1-5,18-21,25,29H,6-8,10-16H2/t20?,21-/m1/s1.

What are the key properties of 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?

2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 409.53 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118297862 — identifiers, structure, computed properties (public domain)

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