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

C26H37N3O — CID 159245897

IUPAC2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C26H37N3O/c27-13-12-26(18-28(19-26)23-6-8-24(30)9-7-23)29-14-10-20(11-15-29)16-22-17-25(22)21-4-2-1-3-5-21/h1-5,20,22-25,30H,6-12,14-19H2/t22-,23?,24?,25?/m1/s1
InChIKeyKURHASGZTQZHFP-FBZGVISVSA-N
MW407.60 g/mol
LogP4.16
Rot. Bonds6

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

2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 159245897) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID159245897
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C26H37N3O/c27-13-12-26(18-28(19-26)23-6-8-24(30)9-7-23)29-14-10-20(11-15-29)16-22-17-25(22)21-4-2-1-3-5-21/h1-5,20,22-25,30H,6-12,14-19H2/t22-,23?,24?,25?/m1/s1
InChIKeyKURHASGZTQZHFP-FBZGVISVSA-N
XLogP4.16
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

US9994546, Example 103
CID 118297911
US9994546, Example 72
CID 118297853
US9994546, Example 106
CID 118297945
2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
CID 118292381
N-{1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl}-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118292489
N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297851
2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
CID 147209003
4-(4-Benzylpiperidin-1-yl)cyclohexan-1-ol
CID 114762372
2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292290
2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292380
N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297709
[1-[3-(Cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium
CID 123819661

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 159245897) is 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1.
What is the InChIKey of 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is KURHASGZTQZHFP-FBZGVISVSA-N. The full InChI is InChI=1S/C26H37N3O/c27-13-12-26(18-28(19-26)23-6-8-24(30)9-7-23)29-14-10-20(11-15-29)16-22-17-25(22)21-4-2-1-3-5-21/h1-5,20,22-25,30H,6-12,14-19H2/t22-,23?,24?,25?/m1/s1.
What are the key properties of 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 407.60 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 159245897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).