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

C27H38N4O2 — CID 163633621

IUPAC2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(NC[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2CCC(O)CC2)C1
InChIInChI=1S/C27H38N4O2/c28-13-12-27(18-30(19-27)26(33)21-6-8-24(32)9-7-21)31-14-10-23(11-15-31)29-17-22-16-25(22)20-4-2-1-3-5-20/h1-5,21-25,29,32H,6-12,14-19H2/t21?,22-,24?,25?/m0/s1
InChIKeyHYEXUIXVBGIDDO-WEBDHAAZSA-N
MW450.63 g/mol
LogP2.89
Rot. Bonds7

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

2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 163633621) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID163633621
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(NC[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2CCC(O)CC2)C1
InChIInChI=1S/C27H38N4O2/c28-13-12-27(18-30(19-27)26(33)21-6-8-24(32)9-7-21)31-14-10-23(11-15-31)29-17-22-16-25(22)20-4-2-1-3-5-20/h1-5,21-25,29,32H,6-12,14-19H2/t21?,22-,24?,25?/m0/s1
InChIKeyHYEXUIXVBGIDDO-WEBDHAAZSA-N
XLogP2.89
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3S)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118297948
2-[1-(oxolane-3-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 152867198
3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
CID 118292371
2-[1-(morpholine-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 149075238
2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
CID 118297866
2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
CID 148642409
ethyl 4-[[(1S,2R)-2-phenylcyclopropyl]methylamino]piperidine-1-carboxylate
CID 97056265
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 147696699
2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile
CID 159505067
2-[3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292326
4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile
CID 118292480

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 163633621) is 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(NC[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2CCC(O)CC2)C1.
What is the InChIKey of 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HYEXUIXVBGIDDO-WEBDHAAZSA-N. The full InChI is InChI=1S/C27H38N4O2/c28-13-12-27(18-30(19-27)26(33)21-6-8-24(32)9-7-21)31-14-10-23(11-15-31)29-17-22-16-25(22)20-4-2-1-3-5-20/h1-5,21-25,29,32H,6-12,14-19H2/t21?,22-,24?,25?/m0/s1.
What are the key properties of 2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 450.63 g/mol, XLogP of 2.89, 7 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)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 163633621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).