tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate

C35H37N3O5 — CID 67607213

IUPACtert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)N3CCCC4CCCC=C43)c2)cc1
InChIInChI=1S/C35H37N3O5/c1-35(2,3)43-34(40)37-23-25-12-16-29(17-13-25)42-31-20-27(19-30(21-31)41-28-14-10-24(22-36)11-15-28)33(39)38-18-6-8-26-7-4-5-9-32(26)38/h9-17,19-21,26H,4-8,18,23H2,1-3H3,(H,37,40)
InChIKeyVDHHJSGSQQXUTF-UHFFFAOYSA-N
MW579.70 g/mol
LogP8.09
Rot. Bonds7

About tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate (PubChem CID 67607213) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate
PubChem CID67607213
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC Nametert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)N3CCCC4CCCC=C43)c2)cc1
InChIInChI=1S/C35H37N3O5/c1-35(2,3)43-34(40)37-23-25-12-16-29(17-13-25)42-31-20-27(19-30(21-31)41-28-14-10-24(22-36)11-15-28)33(39)38-18-6-8-26-7-4-5-9-32(26)38/h9-17,19-21,26H,4-8,18,23H2,1-3H3,(H,37,40)
InChIKeyVDHHJSGSQQXUTF-UHFFFAOYSA-N
XLogP8.09
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
CID 66818313
3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 66818640
tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 91225022
N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide
CID 68797872
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
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 (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 51122186
tert-butyl N-[[2-[(4-cyanophenyl)methylamino]cyclopentyl]methyl]carbamate
CID 113242252
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile
CID 86665956

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)N3CCCC4CCCC=C43)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate?
The InChIKey is VDHHJSGSQQXUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-35(2,3)43-34(40)37-23-25-12-16-29(17-13-25)42-31-20-27(19-30(21-31)41-28-14-10-24(22-36)11-15-28)33(39)38-18-6-8-26-7-4-5-9-32(26)38/h9-17,19-21,26H,4-8,18,23H2,1-3H3,(H,37,40).
What are the key properties of tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate has a molecular weight of 579.70 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 67607213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).