4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

C30H36N4O — CID 145397349

IUPAC4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILESCO[C@H]1CCCC1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C30H36N4O/c1-35-29-9-5-8-28(29)30(22-32,25-6-3-2-4-7-25)26-14-16-33(17-15-26)19-24-20-34(21-24)27-12-10-23(18-31)11-13-27/h2-4,6-7,10-13,24,26,28-29H,5,8-9,14-17,19-21H2,1H3/t28?,29-,30+/m0/s1
InChIKeyXWVPFMAEIFLCFQ-YHCMTOLSSA-N
MW468.65 g/mol
LogP4.98
Rot. Bonds7

About 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (PubChem CID 145397349) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
PubChem CID145397349
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILESCO[C@H]1CCCC1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C30H36N4O/c1-35-29-9-5-8-28(29)30(22-32,25-6-3-2-4-7-25)26-14-16-33(17-15-26)19-24-20-34(21-24)27-12-10-23(18-31)11-13-27/h2-4,6-7,10-13,24,26,28-29H,5,8-9,14-17,19-21H2,1H3/t28?,29-,30+/m0/s1
InChIKeyXWVPFMAEIFLCFQ-YHCMTOLSSA-N
XLogP4.98
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[cyano-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 145397343
[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
CID 138618447
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
CID 156535565
2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile
CID 145397381
cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
CID 166724502
[2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651974
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651470
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate
CID 166724101
2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile
CID 147044225
2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile
CID 156545252
[(1S,2R)-2-[cyano-[4-[3-[1-(4-cyanophenyl)azetidin-3-yl]propyl]cyclohexyl]-[3-(trifluoromethyl)phenyl]methyl]cyclopentyl] acetate
CID 166724615

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (CID 145397349) is 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is CO[C@H]1CCCC1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The InChIKey is XWVPFMAEIFLCFQ-YHCMTOLSSA-N. The full InChI is InChI=1S/C30H36N4O/c1-35-29-9-5-8-28(29)30(22-32,25-6-3-2-4-7-25)26-14-16-33(17-15-26)19-24-20-34(21-24)27-12-10-23(18-31)11-13-27/h2-4,6-7,10-13,24,26,28-29H,5,8-9,14-17,19-21H2,1H3/t28?,29-,30+/m0/s1.
What are the key properties of 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile has a molecular weight of 468.65 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 145397349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).