4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride

C27H28ClFN2O4 — CID 86280673

IUPAC4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C27H27FN2O4.ClH/c1-18(19-6-8-20(9-7-19)27(32)33)29-26(31)25-16-21-4-2-3-5-22(21)17-30(25)14-15-34-24-12-10-23(28)11-13-24;/h2-13,18,25H,14-17H2,1H3,(H,29,31)(H,32,33);1H/t18-,25+;/m0./s1
InChIKeyQJJKDGCSNJLQOP-CDAQVASYSA-N
MW498.98 g/mol
LogP4.63
Rot. Bonds8

About 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride

4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride (PubChem CID 86280673) has the molecular formula C27H28ClFN2O4 and a molecular weight of 498.98 g/mol. Its IUPAC name is 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
PubChem CID86280673
Molecular FormulaC27H28ClFN2O4
Molecular Weight498.98 g/mol
Exact Mass498.17
IUPAC Name4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C27H27FN2O4.ClH/c1-18(19-6-8-20(9-7-19)27(32)33)29-26(31)25-16-21-4-2-3-5-22(21)17-30(25)14-15-34-24-12-10-23(28)11-13-24;/h2-13,18,25H,14-17H2,1H3,(H,29,31)(H,32,33);1H/t18-,25+;/m0./s1
InChIKeyQJJKDGCSNJLQOP-CDAQVASYSA-N
XLogP4.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid
CID 157270107
(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 174801398
(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41036854
methyl 4-[(1S)-1-[[(2R,4S)-4-hydroxy-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530127
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 130458710
(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
CID 130458690
4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175198415
4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid
CID 126747696
4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 122547125

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride (CID 86280673) is 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride is C[C@H](NC(=O)[C@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The InChIKey is QJJKDGCSNJLQOP-CDAQVASYSA-N. The full InChI is InChI=1S/C27H27FN2O4.ClH/c1-18(19-6-8-20(9-7-19)27(32)33)29-26(31)25-16-21-4-2-3-5-22(21)17-30(25)14-15-34-24-12-10-23(28)11-13-24;/h2-13,18,25H,14-17H2,1H3,(H,29,31)(H,32,33);1H/t18-,25+;/m0./s1.
What are the key properties of 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 498.98 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 86280673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).