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

C23H30N4O2 — CID 118292323

IUPAC2-[1-(1-hydroxycyclopropanecarbonyl)-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)C2(O)CC2)C1
InChIInChI=1S/C23H30N4O2/c24-11-10-22(15-26(16-22)21(28)23(29)8-9-23)27-12-6-18(7-13-27)25-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,25,29H,6-10,12-16H2/t19-,20+/m0/s1
InChIKeyWNSIQTHQNNHKOU-VQTJNVASSA-N
MW394.52 g/mol
LogP1.62
Rot. Bonds6

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

2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292323) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292323
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-[1-(1-hydroxycyclopropanecarbonyl)-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)C2(O)CC2)C1
InChIInChI=1S/C23H30N4O2/c24-11-10-22(15-26(16-22)21(28)23(29)8-9-23)27-12-6-18(7-13-27)25-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,25,29H,6-10,12-16H2/t19-,20+/m0/s1
InChIKeyWNSIQTHQNNHKOU-VQTJNVASSA-N
XLogP1.62
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

US9994546, Example 18
CID 118292414
US9994546, Example 5
CID 118292437
US9994546, Example 6
CID 118292488
US9994546, Example 85
CID 118297856
US9994546, Example 78
CID 118297894
US9994546, Example 79
CID 118297899
US9994546, Example 84
CID 118297935
2-[3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-1-yl]acetamide
CID 118292249
[3-(cyanomethyl)-3-(4-{[(1R,2S)-2-phenylcyclopropyl]amino}piperidin-1-yl)azetidin-1-yl]acetic acid
CID 118292318
2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292349
[1-Acetyl-4-(3-{[(trans-2-phenylcyclopropyl)amino]methyl}azetidin-1-yl)piperidin-4-yl]acetonitrile
CID 118292415
3-(3-(Cyanomethyl)-3-{4-[(trans-2-phenylcyclopropyl)amino]piperidin-1-yl}azetidin-1-yl)propanoic acid
CID 118292438

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292323) is 2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-hydroxycyclopropanecarbonyl)-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)C2(O)CC2)C1.
What is the InChIKey of 2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is WNSIQTHQNNHKOU-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30N4O2/c24-11-10-22(15-26(16-22)21(28)23(29)8-9-23)27-12-6-18(7-13-27)25-20-14-19(20)17-4-2-1-3-5-17/h1-5,18-20,25,29H,6-10,12-16H2/t19-,20+/m0/s1.
What are the key properties of 2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 394.52 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).