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

C25H36N4O — CID 118297853

IUPAC2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C25H36N4O/c26-13-12-25(17-28(18-25)21-6-8-22(30)9-7-21)29-14-10-20(11-15-29)27-24-16-23(24)19-4-2-1-3-5-19/h1-5,20-24,27,30H,6-12,14-18H2/t21?,22?,23?,24-/m1/s1
InChIKeyLNKLCUWGJGYEJN-YRTVTSRJSA-N
MW408.59 g/mol
LogP2.87
Rot. Bonds6

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

2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297853) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297853
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C25H36N4O/c26-13-12-25(17-28(18-25)21-6-8-22(30)9-7-21)29-14-10-20(11-15-29)27-24-16-23(24)19-4-2-1-3-5-19/h1-5,20-24,27,30H,6-12,14-18H2/t21?,22?,23?,24-/m1/s1
InChIKeyLNKLCUWGJGYEJN-YRTVTSRJSA-N
XLogP2.87
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297853) is 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1.
What is the InChIKey of 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is LNKLCUWGJGYEJN-YRTVTSRJSA-N. The full InChI is InChI=1S/C25H36N4O/c26-13-12-25(17-28(18-25)21-6-8-22(30)9-7-21)29-14-10-20(11-15-29)27-24-16-23(24)19-4-2-1-3-5-19/h1-5,20-24,27,30H,6-12,14-18H2/t21?,22?,23?,24-/m1/s1.
What are the key properties of 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 408.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).