[1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium

C26H39N4O+ — CID 123819661

IUPAC[1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium
SMILESC[N+](C)(C1CCN(C2(CC#N)CN(C3CC(O)C3)C2)CC1)C1CCC1c1ccccc1
InChIInChI=1S/C26H39N4O/c1-30(2,25-9-8-24(25)20-6-4-3-5-7-20)22-10-14-29(15-11-22)26(12-13-27)18-28(19-26)21-16-23(31)17-21/h3-7,21-25,31H,8-12,14-19H2,1-2H3/q+1
InChIKeyDTMGEPGUUUVFJY-UHFFFAOYSA-N
MW423.63 g/mol
LogP2.96
Rot. Bonds6

About [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium

[1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium (PubChem CID 123819661) has the molecular formula C26H39N4O+ and a molecular weight of 423.63 g/mol. Its IUPAC name is [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium.

Molecular Properties

Compound Name[1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium
PubChem CID123819661
Molecular FormulaC26H39N4O+
Molecular Weight423.63 g/mol
Exact Mass423.31
IUPAC Name[1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium
SMILESC[N+](C)(C1CCN(C2(CC#N)CN(C3CC(O)C3)C2)CC1)C1CCC1c1ccccc1
InChIInChI=1S/C26H39N4O/c1-30(2,25-9-8-24(25)20-6-4-3-5-7-20)22-10-14-29(15-11-22)26(12-13-27)18-28(19-26)21-16-23(31)17-21/h3-7,21-25,31H,8-12,14-19H2,1-2H3/q+1
InChIKeyDTMGEPGUUUVFJY-UHFFFAOYSA-N
XLogP2.96
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

US9994546, Example 72
CID 118297853
US9994546, Example 106
CID 118297945
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
2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 148288064
2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 159245897
3-[4-(1-Hydroxyethyl)piperidin-1-yl]-2-phenylpropanenitrile
CID 106835932
3-(4-Hydroxy-3-methylpiperidin-1-yl)-2-phenylpropanenitrile
CID 113616412

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium?
The IUPAC name of [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium (CID 123819661) is [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium.
What is the SMILES notation for [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium?
The canonical SMILES for [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium is C[N+](C)(C1CCN(C2(CC#N)CN(C3CC(O)C3)C2)CC1)C1CCC1c1ccccc1.
What is the InChIKey of [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium?
The InChIKey is DTMGEPGUUUVFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N4O/c1-30(2,25-9-8-24(25)20-6-4-3-5-7-20)22-10-14-29(15-11-22)26(12-13-27)18-28(19-26)21-16-23(31)17-21/h3-7,21-25,31H,8-12,14-19H2,1-2H3/q+1.
What are the key properties of [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium?
[1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium has a molecular weight of 423.63 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(cyanomethyl)-1-(3-hydroxycyclobutyl)azetidin-3-yl]piperidin-4-yl]-dimethyl-(2-phenylcyclobutyl)azanium is sourced from PubChem (CID 123819661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).