tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H30ClF2NO3 — CID 58858165

IUPACtert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3c(F)ccc(Cl)c3F)ccc2C1C1CCCC1
InChIInChI=1S/C26H30ClF2NO3/c1-26(2,3)33-25(31)30-13-12-17-14-18(8-9-19(17)24(30)16-6-4-5-7-16)32-15-20-22(28)11-10-21(27)23(20)29/h8-11,14,16,24H,4-7,12-13,15H2,1-3H3
InChIKeySJVYCUNRXWXXHY-UHFFFAOYSA-N
MW477.98 g/mol
LogP7.22
Rot. Bonds4

About tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58858165) has the molecular formula C26H30ClF2NO3 and a molecular weight of 477.98 g/mol. Its IUPAC name is tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID58858165
Molecular FormulaC26H30ClF2NO3
Molecular Weight477.98 g/mol
Exact Mass477.19
IUPAC Nametert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3c(F)ccc(Cl)c3F)ccc2C1C1CCCC1
InChIInChI=1S/C26H30ClF2NO3/c1-26(2,3)33-25(31)30-13-12-17-14-18(8-9-19(17)24(30)16-6-4-5-7-16)32-15-20-22(28)11-10-21(27)23(20)29/h8-11,14,16,24H,4-7,12-13,15H2,1-3H3
InChIKeySJVYCUNRXWXXHY-UHFFFAOYSA-N
XLogP7.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-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 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 158369870
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
tert-butyl (1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131735747
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396587
tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153167074
2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396503
tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143447307
tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140774269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58858165) is tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OCc3c(F)ccc(Cl)c3F)ccc2C1C1CCCC1.
What is the InChIKey of tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SJVYCUNRXWXXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2NO3/c1-26(2,3)33-25(31)30-13-12-17-14-18(8-9-19(17)24(30)16-6-4-5-7-16)32-15-20-22(28)11-10-21(27)23(20)29/h8-11,14,16,24H,4-7,12-13,15H2,1-3H3.
What are the key properties of tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 477.98 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58858165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).