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

C23H31N5O2 — CID 118297862

IUPAC2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)N2CC(O)C2)C1
InChIInChI=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
InChIKeyZPVKWJUILDIPIU-BPGUCPLFSA-N
MW409.53 g/mol
LogP1.36
Rot. Bonds5

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 Name2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297862
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[1-(3-hydroxyazetidine-1-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)N2CC(O)C2)C1
InChIInChI=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
InChIKeyZPVKWJUILDIPIU-BPGUCPLFSA-N
XLogP1.36
TPSA82.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).