[(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate

C30H32N4O5 — CID 67136071

IUPAC[(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@H]1CCCN1CCOc1ccc(-n2ccn(-c3ccc(Oc4ccccc4)cc3)c2=O)cc1
InChIInChI=1S/C30H32N4O5/c1-31(2)30(36)39-28-9-6-18-32(28)21-22-37-25-14-10-23(11-15-25)33-19-20-34(29(33)35)24-12-16-27(17-13-24)38-26-7-4-3-5-8-26/h3-5,7-8,10-17,19-20,28H,6,9,18,21-22H2,1-2H3/t28-/m0/s1
InChIKeyYJFVIPWOOWYWGE-NDEPHWFRSA-N
MW528.61 g/mol
LogP4.92
Rot. Bonds9

About [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate

[(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate (PubChem CID 67136071) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate
PubChem CID67136071
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name[(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@H]1CCCN1CCOc1ccc(-n2ccn(-c3ccc(Oc4ccccc4)cc3)c2=O)cc1
InChIInChI=1S/C30H32N4O5/c1-31(2)30(36)39-28-9-6-18-32(28)21-22-37-25-14-10-23(11-15-25)33-19-20-34(29(33)35)24-12-16-27(17-13-24)38-26-7-4-3-5-8-26/h3-5,7-8,10-17,19-20,28H,6,9,18,21-22H2,1-2H3/t28-/m0/s1
InChIKeyYJFVIPWOOWYWGE-NDEPHWFRSA-N
XLogP4.92
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethoxy]benzoic acid
CID 62889995
1-[2-(4-ethoxyphenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134031605
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one
CID 142854903
N-ethyl-N-[1-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]pyrrolidin-3-yl]acetamide
CID 58906651
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
1-[4-[3-(dimethylamino)propyl-methylamino]cyclohexyl]-3-(4-phenoxyphenyl)imidazol-2-one
CID 24829930
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
(3R)-3-fluoro-1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidine
CID 178065004
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
N-methyl-1-[1-(2-phenoxyethyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 119928558
3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 107072281

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate (CID 67136071) is [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@H]1CCCN1CCOc1ccc(-n2ccn(-c3ccc(Oc4ccccc4)cc3)c2=O)cc1.
What is the InChIKey of [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The InChIKey is YJFVIPWOOWYWGE-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-31(2)30(36)39-28-9-6-18-32(28)21-22-37-25-14-10-23(11-15-25)33-19-20-34(29(33)35)24-12-16-27(17-13-24)38-26-7-4-3-5-8-26/h3-5,7-8,10-17,19-20,28H,6,9,18,21-22H2,1-2H3/t28-/m0/s1.
What are the key properties of [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
[(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate has a molecular weight of 528.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]phenoxy]ethyl]pyrrolidin-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 67136071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).