2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid

C26H29FN2O5 — CID 51136600

IUPAC2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccc(F)c3)CC[C@H]1CC(=O)O)=NCC2
InChIInChI=1S/C26H29FN2O5/c1-33-23-12-17-6-8-28-22(21(17)14-24(23)34-2)11-19-15-29(9-7-16(19)13-25(30)31)26(32)18-4-3-5-20(27)10-18/h3-5,10,12,14,16,19H,6-9,11,13,15H2,1-2H3,(H,30,31)/t16-,19-/m0/s1
InChIKeyUVPAIIYFAAINLA-LPHOPBHVSA-N
MW468.53 g/mol
LogP3.83
Rot. Bonds7

About 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 51136600) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid
PubChem CID51136600
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccc(F)c3)CC[C@H]1CC(=O)O)=NCC2
InChIInChI=1S/C26H29FN2O5/c1-33-23-12-17-6-8-28-22(21(17)14-24(23)34-2)11-19-15-29(9-7-16(19)13-25(30)31)26(32)18-4-3-5-20(27)10-18/h3-5,10,12,14,16,19H,6-9,11,13,15H2,1-2H3,(H,30,31)/t16-,19-/m0/s1
InChIKeyUVPAIIYFAAINLA-LPHOPBHVSA-N
XLogP3.83
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid 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

2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 51136610
2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 51136668
2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
CID 51136710
2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614668
2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136648
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136735
2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614651
2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid
CID 56773968
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
CID 51136694
2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614736
2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136732
2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417680

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid (CID 51136600) is 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid is COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccc(F)c3)CC[C@H]1CC(=O)O)=NCC2.
What is the InChIKey of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is UVPAIIYFAAINLA-LPHOPBHVSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-33-23-12-17-6-8-28-22(21(17)14-24(23)34-2)11-19-15-29(9-7-16(19)13-25(30)31)26(32)18-4-3-5-20(27)10-18/h3-5,10,12,14,16,19H,6-9,11,13,15H2,1-2H3,(H,30,31)/t16-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 468.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).