3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

C27H34N2O4 — CID 73292035

IUPAC3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)CC(O)CC(=O)O)C3)cc1
InChIInChI=1S/C27H34N2O4/c1-19-3-2-12-28(19)13-10-20-4-6-21(7-5-20)22-8-9-24-18-29(14-11-23(24)15-22)26(31)16-25(30)17-27(32)33/h4-9,15,19,25,30H,2-3,10-14,16-18H2,1H3,(H,32,33)/t19-,25?/m1/s1
InChIKeyGKJHPSPLYAEQJC-OEPVSBQMSA-N
MW450.58 g/mol
LogP3.49
Rot. Bonds8

About 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 73292035) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
PubChem CID73292035
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)CC(O)CC(=O)O)C3)cc1
InChIInChI=1S/C27H34N2O4/c1-19-3-2-12-28(19)13-10-20-4-6-21(7-5-20)22-8-9-24-18-29(14-11-23(24)15-22)26(31)16-25(30)17-27(32)33/h4-9,15,19,25,30H,2-3,10-14,16-18H2,1H3,(H,32,33)/t19-,25?/m1/s1
InChIKeyGKJHPSPLYAEQJC-OEPVSBQMSA-N
XLogP3.49
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic 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

5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 73292216
4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 68784473
2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 68783904
methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
CID 73292221
2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 123263913
[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
CID 68785534
5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride
CID 68784426
4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one
CID 68784597
1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 68783100
1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 59635368
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The IUPAC name of 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 73292035) is 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is C[C@@H]1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)CC(O)CC(=O)O)C3)cc1.
What is the InChIKey of 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The InChIKey is GKJHPSPLYAEQJC-OEPVSBQMSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-19-3-2-12-28(19)13-10-20-4-6-21(7-5-20)22-8-9-24-18-29(14-11-23(24)15-22)26(31)16-25(30)17-27(32)33/h4-9,15,19,25,30H,2-3,10-14,16-18H2,1H3,(H,32,33)/t19-,25?/m1/s1.
What are the key properties of 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 450.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 73292035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).