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

C27H32N4O — CID 148642409

IUPAC2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)Cc2ccccn2)C1
InChIInChI=1S/C27H32N4O/c28-12-11-27(19-30(20-27)26(32)18-24-8-4-5-13-29-24)31-14-9-21(10-15-31)16-23-17-25(23)22-6-2-1-3-7-22/h1-8,13,21,23,25H,9-11,14-20H2/t23-,25?/m1/s1
InChIKeyNKHGUKSWMQLAKH-XQZUBTRRSA-N
MW428.58 g/mol
LogP4.02
Rot. Bonds7

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

2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile (PubChem CID 148642409) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
PubChem CID148642409
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)Cc2ccccn2)C1
InChIInChI=1S/C27H32N4O/c28-12-11-27(19-30(20-27)26(32)18-24-8-4-5-13-29-24)31-14-9-21(10-15-31)16-23-17-25(23)22-6-2-1-3-7-22/h1-8,13,21,23,25H,9-11,14-20H2/t23-,25?/m1/s1
InChIKeyNKHGUKSWMQLAKH-XQZUBTRRSA-N
XLogP4.02
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile
CID 159505067
2-[1-(morpholine-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 149075238
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 147696699
2-[1-(oxolane-3-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 152867198
2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile
CID 157415161
3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetic acid
CID 153073506
2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 163633621
1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 110696934
1-(3-amino-2-phenylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 141043533
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile (CID 148642409) is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)Cc2ccccn2)C1.
What is the InChIKey of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile?
The InChIKey is NKHGUKSWMQLAKH-XQZUBTRRSA-N. The full InChI is InChI=1S/C27H32N4O/c28-12-11-27(19-30(20-27)26(32)18-24-8-4-5-13-29-24)31-14-9-21(10-15-31)16-23-17-25(23)22-6-2-1-3-7-22/h1-8,13,21,23,25H,9-11,14-20H2/t23-,25?/m1/s1.
What are the key properties of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile has a molecular weight of 428.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 148642409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).