2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

C26H35N3O2 — CID 147698908

IUPAC2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2(O)CCCC2)C1
InChIInChI=1S/C26H35N3O2/c27-13-12-25(18-28(19-25)24(30)26(31)10-4-5-11-26)29-14-8-20(9-15-29)16-22-17-23(22)21-6-2-1-3-7-21/h1-3,6-7,20,22-23,31H,4-5,8-12,14-19H2/t22-,23?/m1/s1
InChIKeyGSLTYVCYDHEXMN-WTQRLHSKSA-N
MW421.59 g/mol
LogP3.69
Rot. Bonds6

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

2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 147698908) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID147698908
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2(O)CCCC2)C1
InChIInChI=1S/C26H35N3O2/c27-13-12-25(18-28(19-25)24(30)26(31)10-4-5-11-26)29-14-8-20(9-15-29)16-22-17-23(22)21-6-2-1-3-7-21/h1-3,6-7,20,22-23,31H,4-5,8-12,14-19H2/t22-,23?/m1/s1
InChIKeyGSLTYVCYDHEXMN-WTQRLHSKSA-N
XLogP3.69
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US9994546, Example 85
CID 118297856
US9994546, Example 84
CID 118297935
2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292323
2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292349
2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 147186716
2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 147186717
2-[1-[(2S)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 157520799
2-[1-(1-hydroxycyclopropanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 161999815
1-Benzyl-4-(1-hydroxycyclopentanecarbonyl)piperazine-2-carbonitrile
CID 111335511
(1-Hydroxycyclopentyl)-(3-methyl-4-phenylpiperidin-1-yl)methanone
CID 111483037
2-[4-(1-Hydroxycyclopentanecarbonyl)piperazin-1-yl]-2-phenylacetonitrile
CID 112057567
5-(3-Cyclopropyl-3-hydroxyazetidin-1-yl)-5-oxo-3-phenylpentanenitrile
CID 137859050

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 147698908) is 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2(O)CCCC2)C1.
What is the InChIKey of 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GSLTYVCYDHEXMN-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H35N3O2/c27-13-12-25(18-28(19-25)24(30)26(31)10-4-5-11-26)29-14-8-20(9-15-29)16-22-17-23(22)21-6-2-1-3-7-21/h1-3,6-7,20,22-23,31H,4-5,8-12,14-19H2/t22-,23?/m1/s1.
What are the key properties of 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 421.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 147698908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).