[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate

C35H45N5O2 — CID 166724132

IUPAC[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate
SMILESCCCC(CC(Cn1ccnc1CC)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1)OC=O
InChIInChI=1S/C35H45N5O2/c1-3-8-33(42-27-41)21-35(30-9-6-5-7-10-30,26-39-20-17-37-34(39)4-2)31-15-18-38(19-16-31)23-29-24-40(25-29)32-13-11-28(22-36)12-14-32/h5-7,9-14,17,20,27,29,31,33H,3-4,8,15-16,18-19,21,23-26H2,1-2H3
InChIKeyCGJKNICYGQPCFH-UHFFFAOYSA-N
MW567.78 g/mol
LogP5.84
Rot. Bonds14

About [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate

[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate (PubChem CID 166724132) has the molecular formula C35H45N5O2 and a molecular weight of 567.78 g/mol. Its IUPAC name is [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate.

Molecular Properties

Compound Name[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate
PubChem CID166724132
Molecular FormulaC35H45N5O2
Molecular Weight567.78 g/mol
Exact Mass567.36
IUPAC Name[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate
SMILESCCCC(CC(Cn1ccnc1CC)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1)OC=O
InChIInChI=1S/C35H45N5O2/c1-3-8-33(42-27-41)21-35(30-9-6-5-7-10-30,26-39-20-17-37-34(39)4-2)31-15-18-38(19-16-31)23-29-24-40(25-29)32-13-11-28(22-36)12-14-32/h5-7,9-14,17,20,27,29,31,33H,3-4,8,15-16,18-19,21,23-26H2,1-2H3
InChIKeyCGJKNICYGQPCFH-UHFFFAOYSA-N
XLogP5.84
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 166724163
4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397387
4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate
CID 145397424
4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile
CID 166724150
[1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate
CID 166724058
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate
CID 166724012
[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate
CID 158622245
[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
[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate
CID 166724373
[1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate
CID 145397311

Frequently Asked Questions

What is the IUPAC name of [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate?
The IUPAC name of [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate (CID 166724132) is [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate.
What is the SMILES notation for [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate?
The canonical SMILES for [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate is CCCC(CC(Cn1ccnc1CC)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1)OC=O.
What is the InChIKey of [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate?
The InChIKey is CGJKNICYGQPCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O2/c1-3-8-33(42-27-41)21-35(30-9-6-5-7-10-30,26-39-20-17-37-34(39)4-2)31-15-18-38(19-16-31)23-29-24-40(25-29)32-13-11-28(22-36)12-14-32/h5-7,9-14,17,20,27,29,31,33H,3-4,8,15-16,18-19,21,23-26H2,1-2H3.
What are the key properties of [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate?
[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate has a molecular weight of 567.78 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate is sourced from PubChem (CID 166724132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).