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

C25H35N5O2 — CID 118292259

IUPAC2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C25H35N5O2/c26-11-10-25(17-29(18-25)24(32)28-12-8-21(31)9-13-28)30-14-6-20(7-15-30)27-23-16-22(23)19-4-2-1-3-5-19/h1-5,20-23,27,31H,6-10,12-18H2/t22-,23+/m0/s1
InChIKeyCFEZGDDEXODSOP-XZOQPEGZSA-N
MW437.59 g/mol
LogP2.14
Rot. Bonds5

About 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292259) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292259
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C25H35N5O2/c26-11-10-25(17-29(18-25)24(32)28-12-8-21(31)9-13-28)30-14-6-20(7-15-30)27-23-16-22(23)19-4-2-1-3-5-19/h1-5,20-23,27,31H,6-10,12-18H2/t22-,23+/m0/s1
InChIKeyCFEZGDDEXODSOP-XZOQPEGZSA-N
XLogP2.14
TPSA82.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292259) is 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C(=O)N2CCC(O)CC2)C1.
What is the InChIKey of 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CFEZGDDEXODSOP-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H35N5O2/c26-11-10-25(17-29(18-25)24(32)28-12-8-21(31)9-13-28)30-14-6-20(7-15-30)27-23-16-22(23)19-4-2-1-3-5-19/h1-5,20-23,27,31H,6-10,12-18H2/t22-,23+/m0/s1.
What are the key properties of 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 437.59 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxypiperidine-1-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).