tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate

C23H26N2O3 — CID 171496789

IUPACtert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
SMILESCN(CC1OCCc2c(-c3ccc(C#N)cc3)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C23H26N2O3/c1-23(2,3)28-22(26)25(4)15-21-20-7-5-6-18(19(20)12-13-27-21)17-10-8-16(14-24)9-11-17/h5-11,21H,12-13,15H2,1-4H3
InChIKeyUXTFHNWMPPBDAZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate (PubChem CID 171496789) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
PubChem CID171496789
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nametert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
SMILESCN(CC1OCCc2c(-c3ccc(C#N)cc3)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C23H26N2O3/c1-23(2,3)28-22(26)25(4)15-21-20-7-5-6-18(19(20)12-13-27-21)17-10-8-16(14-24)9-11-17/h5-11,21H,12-13,15H2,1-4H3
InChIKeyUXTFHNWMPPBDAZ-UHFFFAOYSA-N
XLogP4.71
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,4-Dimethylphenyl)morpholin-4-yl]butanenitrile
CID 71988943
Benzyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 11347764
(+/-)-t-Butyl trans-4-ethynyl-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 129838620
Tert-butyl 4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54514123
(S)-3-(3-Cyano-2',5'-difluoro-biphenyl-2-ylmethoxy)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 57831498
tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate
CID 67518235
Tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate
CID 68823993
Tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 68924364
tert-butyl(3S,9aR)-3-(3-cyano-4-fluoro-2-methylphenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
CID 71273526
(3R,9aR)-tert-Butyl 3-(3-cyano-4-fluoro-2-methylphenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
CID 71273527
tert-butyl(3R,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
CID 71273580
tert-Butyl (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)hexahydropyrazino[2,1-c][1,4]oxazine-8(1H)-carboxylate
CID 71273581

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate (CID 171496789) is tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate is CN(CC1OCCc2c(-c3ccc(C#N)cc3)cccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The InChIKey is UXTFHNWMPPBDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2,3)28-22(26)25(4)15-21-20-7-5-6-18(19(20)12-13-27-21)17-10-8-16(14-24)9-11-17/h5-11,21H,12-13,15H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate has a molecular weight of 378.47 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 171496789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).