(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C46H52F4N4O4 — CID 167541739

IUPAC(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCC(COC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)c(F)c2)CC1.CN1CCC(COC(=O)N2CCc3ccccc3[C@H]2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/2C23H26F2N2O2/c2*1-26-11-8-16(9-12-26)15-29-23(28)27-13-10-17-4-2-3-5-19(17)22(27)18-6-7-20(24)21(25)14-18/h2*2-7,14,16,22H,8-13,15H2,1H3/t2*22-/m10/s1
InChIKeyBGZLSZNGRPCZQH-IKXJNKEISA-N
MW800.94 g/mol
LogP8.78
Rot. Bonds6

About (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167541739) has the molecular formula C46H52F4N4O4 and a molecular weight of 800.94 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167541739
Molecular FormulaC46H52F4N4O4
Molecular Weight800.94 g/mol
Exact Mass800.39
IUPAC Name(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCC(COC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)c(F)c2)CC1.CN1CCC(COC(=O)N2CCc3ccccc3[C@H]2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/2C23H26F2N2O2/c2*1-26-11-8-16(9-12-26)15-29-23(28)27-13-10-17-4-2-3-5-19(17)22(27)18-6-7-20(24)21(25)14-18/h2*2-7,14,16,22H,8-13,15H2,1H3/t2*22-/m10/s1
InChIKeyBGZLSZNGRPCZQH-IKXJNKEISA-N
XLogP8.78
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.94
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167673810
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
(1-methylpiperidin-4-yl)methyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397683
1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167699770
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
piperidin-3-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397420
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
[(3S)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397491
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167541739) is (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN1CCC(COC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)c(F)c2)CC1.CN1CCC(COC(=O)N2CCc3ccccc3[C@H]2c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BGZLSZNGRPCZQH-IKXJNKEISA-N. The full InChI is InChI=1S/2C23H26F2N2O2/c2*1-26-11-8-16(9-12-26)15-29-23(28)27-13-10-17-4-2-3-5-19(17)22(27)18-6-7-20(24)21(25)14-18/h2*2-7,14,16,22H,8-13,15H2,1H3/t2*22-/m10/s1.
What are the key properties of (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 800.94 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167541739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).