2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

C25H35N3O — CID 149236874

IUPAC2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C25H35N3O/c26-11-10-25(18-27(19-25)23-8-14-29-15-9-23)28-12-6-20(7-13-28)16-22-17-24(22)21-4-2-1-3-5-21/h1-5,20,22-24H,6-10,12-19H2/t22-,24?/m1/s1
InChIKeyXLKCALVLANITKN-LETIRJCYSA-N
MW393.58 g/mol
LogP4.04
Rot. Bonds6

About 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 149236874) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID149236874
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C25H35N3O/c26-11-10-25(18-27(19-25)23-8-14-29-15-9-23)28-12-6-20(7-13-28)16-22-17-24(22)21-4-2-1-3-5-21/h1-5,20,22-24H,6-10,12-19H2/t22-,24?/m1/s1
InChIKeyXLKCALVLANITKN-LETIRJCYSA-N
XLogP4.04
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US9994546, Example 75
CID 118297889
US9994546, Example 76
CID 118297890
2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
CID 147209003
4-[1-(Oxan-4-yl)piperidin-4-yl]benzonitrile
CID 58772331
1-(Oxan-4-yl)-4-phenylpiperidine
CID 69060578
1-(Oxan-4-yl)-4-(2-phenylethyl)piperazine
CID 84585581
2-[1-(oxolan-3-yl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292260
2-[1-(oxan-4-yl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292493
1-(4-Cyclopropyl-2,2-dimethyloxan-4-yl)-4-(2-phenylethyl)piperazine
CID 132158151
4-[[4-(4-Cyclopropyloxan-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 132158160
3-[2-[4-(4-Ethyloxan-4-yl)piperazin-1-yl]ethyl]benzonitrile
CID 132158209
3-[2-[4-(4-Methyloxan-4-yl)piperazin-1-yl]ethyl]benzonitrile
CID 132158213

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 149236874) is 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C2CCOCC2)C1.
What is the InChIKey of 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is XLKCALVLANITKN-LETIRJCYSA-N. The full InChI is InChI=1S/C25H35N3O/c26-11-10-25(18-27(19-25)23-8-14-29-15-9-23)28-12-6-20(7-13-28)16-22-17-24(22)21-4-2-1-3-5-21/h1-5,20,22-24H,6-10,12-19H2/t22-,24?/m1/s1.
What are the key properties of 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 393.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 149236874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).