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

C26H36N4O2 — CID 118292274

IUPAC2-[1-(4-hydroxycyclohexanecarbonyl)-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)C2CCC(O)CC2)C1
InChIInChI=1S/C26H36N4O2/c27-13-12-26(17-29(18-26)25(32)20-6-8-22(31)9-7-20)30-14-10-21(11-15-30)28-24-16-23(24)19-4-2-1-3-5-19/h1-5,20-24,28,31H,6-12,14-18H2/t20?,22?,23-,24+/m0/s1
InChIKeyLRISLSZFPGTNFP-LGOQJGIVSA-N
MW436.60 g/mol
LogP2.64
Rot. Bonds6

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

2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292274) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292274
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name2-[1-(4-hydroxycyclohexanecarbonyl)-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)C2CCC(O)CC2)C1
InChIInChI=1S/C26H36N4O2/c27-13-12-26(17-29(18-26)25(32)20-6-8-22(31)9-7-20)30-14-10-21(11-15-30)28-24-16-23(24)19-4-2-1-3-5-19/h1-5,20-24,28,31H,6-12,14-18H2/t20?,22?,23-,24+/m0/s1
InChIKeyLRISLSZFPGTNFP-LGOQJGIVSA-N
XLogP2.64
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US9994546, Example 72
CID 118297853
US9994546, Example 82
CID 118297855
US9994546, Example 85
CID 118297856
US9994546, Example 116
CID 118297904
US9994546, Example 107
CID 118297917
US9994546, Example 117
CID 118297953
(2S)-N-[(1R,2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 92045116
4-hydroxy-N-[(3S)-3-phenylpiperidin-3-yl]cyclohexane-1-carboxamide
CID 69088713
2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292271
2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292288
2-[1-[(2S)-oxolane-2-carbonyl]-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292327
2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292349

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292274) is 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-hydroxycyclohexanecarbonyl)-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)C2CCC(O)CC2)C1.
What is the InChIKey of 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is LRISLSZFPGTNFP-LGOQJGIVSA-N. The full InChI is InChI=1S/C26H36N4O2/c27-13-12-26(17-29(18-26)25(32)20-6-8-22(31)9-7-20)30-14-10-21(11-15-30)28-24-16-23(24)19-4-2-1-3-5-19/h1-5,20-24,28,31H,6-12,14-18H2/t20?,22?,23-,24+/m0/s1.
What are the key properties of 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 436.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).