2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid

C21H26N2O3 — CID 51136694

IUPAC2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CC1=NCCc2ccccc21
InChIInChI=1S/C21H26N2O3/c24-20(25)12-16-8-10-23(21(26)15-5-6-15)13-17(16)11-19-18-4-2-1-3-14(18)7-9-22-19/h1-4,15-17H,5-13H2,(H,24,25)/t16-,17-/m0/s1
InChIKeyORFXREGZXHELLK-IRXDYDNUSA-N
MW354.45 g/mol
LogP2.77
Rot. Bonds5

About 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 51136694) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
PubChem CID51136694
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CC1=NCCc2ccccc21
InChIInChI=1S/C21H26N2O3/c24-20(25)12-16-8-10-23(21(26)15-5-6-15)13-17(16)11-19-18-4-2-1-3-14(18)7-9-22-19/h1-4,15-17H,5-13H2,(H,24,25)/t16-,17-/m0/s1
InChIKeyORFXREGZXHELLK-IRXDYDNUSA-N
XLogP2.77
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid
CID 56773968
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136738
2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614736
2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
CID 51136710
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136735
2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614668
2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136732
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-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614651
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 51136626
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 51136600

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid (CID 51136694) is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CC1=NCCc2ccccc21.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is ORFXREGZXHELLK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-20(25)12-16-8-10-23(21(26)15-5-6-15)13-17(16)11-19-18-4-2-1-3-14(18)7-9-22-19/h1-4,15-17H,5-13H2,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).