ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate

C33H36N4O7 — CID 66818313

IUPACethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc(CNC(=O)OC(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C33H36N4O7/c1-5-41-32(40)37-16-14-36(15-17-37)30(38)25-18-28(42-26-10-6-23(21-34)7-11-26)20-29(19-25)43-27-12-8-24(9-13-27)22-35-31(39)44-33(2,3)4/h6-13,18-20H,5,14-17,22H2,1-4H3,(H,35,39)
InChIKeyWVOSWVGSOFHWSI-UHFFFAOYSA-N
MW600.67 g/mol
LogP6.08
Rot. Bonds8

About ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate

ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate (PubChem CID 66818313) has the molecular formula C33H36N4O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
PubChem CID66818313
Molecular FormulaC33H36N4O7
Molecular Weight600.67 g/mol
Exact Mass600.26
IUPAC Nameethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc(CNC(=O)OC(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C33H36N4O7/c1-5-41-32(40)37-16-14-36(15-17-37)30(38)25-18-28(42-26-10-6-23(21-34)7-11-26)20-29(19-25)43-27-12-8-24(9-13-27)22-35-31(39)44-33(2,3)4/h6-13,18-20H,5,14-17,22H2,1-4H3,(H,35,39)
InChIKeyWVOSWVGSOFHWSI-UHFFFAOYSA-N
XLogP6.08
TPSA130.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate
CID 67607213
3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 66818640
tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate
CID 66818467
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 91205779
tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 91225022
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 51122186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate (CID 66818313) is ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc(CNC(=O)OC(C)(C)C)cc3)c2)CC1.
What is the InChIKey of ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate?
The InChIKey is WVOSWVGSOFHWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7/c1-5-41-32(40)37-16-14-36(15-17-37)30(38)25-18-28(42-26-10-6-23(21-34)7-11-26)20-29(19-25)43-27-12-8-24(9-13-27)22-35-31(39)44-33(2,3)4/h6-13,18-20H,5,14-17,22H2,1-4H3,(H,35,39).
What are the key properties of ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate has a molecular weight of 600.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66818313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).