2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid

C25H26N2O5 — CID 51136710

IUPAC2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1CC1=NCCc2ccccc21
InChIInChI=1S/C25H26N2O5/c28-24(29)13-17-8-10-27(25(30)18-5-6-22-23(12-18)32-15-31-22)14-19(17)11-21-20-4-2-1-3-16(20)7-9-26-21/h1-6,12,17,19H,7-11,13-15H2,(H,28,29)/t17-,19-/m0/s1
InChIKeyWRRBMEICQFZAKX-HKUYNNGSSA-N
MW434.49 g/mol
LogP3.40
Rot. Bonds5

About 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 51136710) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
PubChem CID51136710
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1CC1=NCCc2ccccc21
InChIInChI=1S/C25H26N2O5/c28-24(29)13-17-8-10-27(25(30)18-5-6-22-23(12-18)32-15-31-22)14-19(17)11-21-20-4-2-1-3-16(20)7-9-26-21/h1-6,12,17,19H,7-11,13-15H2,(H,28,29)/t17-,19-/m0/s1
InChIKeyWRRBMEICQFZAKX-HKUYNNGSSA-N
XLogP3.40
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-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-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
CID 51136694
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
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
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
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
1,3-benzodioxol-5-yl-[3-ethyl-4-(methylamino)piperidin-1-yl]methanone
CID 114506350
1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 42863650
2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614651
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid (CID 51136710) is 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1CC1=NCCc2ccccc21.
What is the InChIKey of 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is WRRBMEICQFZAKX-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H26N2O5/c28-24(29)13-17-8-10-27(25(30)18-5-6-22-23(12-18)32-15-31-22)14-19(17)11-21-20-4-2-1-3-16(20)7-9-26-21/h1-6,12,17,19H,7-11,13-15H2,(H,28,29)/t17-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).