tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H37F3N4O3 — CID 121283441

IUPACtert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C)CCN(Cc1ccccc1C(F)(F)F)C(=O)NCc1cccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H37F3N4O3/c1-27(2,3)38-26(37)35-14-13-23-20(10-8-11-21(23)18-35)17-32-25(36)34(16-15-33(4)5)19-22-9-6-7-12-24(22)28(29,30)31/h6-12H,13-19H2,1-5H3,(H,32,36)
InChIKeyQRKNOZNNUKMPEA-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121283441) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121283441
Molecular FormulaC28H37F3N4O3
Molecular Weight534.62 g/mol
Exact Mass534.28
IUPAC Nametert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C)CCN(Cc1ccccc1C(F)(F)F)C(=O)NCc1cccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H37F3N4O3/c1-27(2,3)38-26(37)35-14-13-23-20(10-8-11-21(23)18-35)17-32-25(36)34(16-15-33(4)5)19-22-9-6-7-12-24(22)28(29,30)31/h6-12H,13-19H2,1-5H3,(H,32,36)
InChIKeyQRKNOZNNUKMPEA-UHFFFAOYSA-N
XLogP5.27
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 121283305
tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate
CID 140960191
tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59536542
tert-butyl 3-[[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 121283260
2-[[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]amino]-N-[2-(dimethylamino)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283380
tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22335283
tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142805062
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59585496
ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130273902
tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 69146048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121283441) is tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C)CCN(Cc1ccccc1C(F)(F)F)C(=O)NCc1cccc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QRKNOZNNUKMPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-27(2,3)38-26(37)35-14-13-23-20(10-8-11-21(23)18-35)17-32-25(36)34(16-15-33(4)5)19-22-9-6-7-12-24(22)28(29,30)31/h6-12H,13-19H2,1-5H3,(H,32,36).
What are the key properties of tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121283441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).