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

C24H34N2O3 — CID 51136732

IUPAC2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
SMILESCCCCCC(=O)N1CCC(CC(=O)O)[C@@H](CC2=NCCc3ccc(C)cc32)C1
InChIInChI=1S/C24H34N2O3/c1-3-4-5-6-23(27)26-12-10-19(15-24(28)29)20(16-26)14-22-21-13-17(2)7-8-18(21)9-11-25-22/h7-8,13,19-20H,3-6,9-12,14-16H2,1-2H3,(H,28,29)/t19?,20-/m0/s1
InChIKeyOVWPXXQCZBORLT-ANYOKISRSA-N
MW398.55 g/mol
LogP4.25
Rot. Bonds8

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

2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 51136732) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID51136732
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
SMILESCCCCCC(=O)N1CCC(CC(=O)O)[C@@H](CC2=NCCc3ccc(C)cc32)C1
InChIInChI=1S/C24H34N2O3/c1-3-4-5-6-23(27)26-12-10-19(15-24(28)29)20(16-26)14-22-21-13-17(2)7-8-18(21)9-11-25-22/h7-8,13,19-20H,3-6,9-12,14-16H2,1-2H3,(H,28,29)/t19?,20-/m0/s1
InChIKeyOVWPXXQCZBORLT-ANYOKISRSA-N
XLogP4.25
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

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)-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-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417991
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-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 162801491
2-[1-hexanoyl-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163006073
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-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 51136626
2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
CID 51136710

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (CID 51136732) is 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is CCCCCC(=O)N1CCC(CC(=O)O)[C@@H](CC2=NCCc3ccc(C)cc32)C1.
What is the InChIKey of 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is OVWPXXQCZBORLT-ANYOKISRSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-3-4-5-6-23(27)26-12-10-19(15-24(28)29)20(16-26)14-22-21-13-17(2)7-8-18(21)9-11-25-22/h7-8,13,19-20H,3-6,9-12,14-16H2,1-2H3,(H,28,29)/t19?,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 398.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).