[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate

C37H44F2N2O5 — CID 67271119

IUPAC[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
SMILESCCCC[C@H]1CCN(C(C)C(=O)O[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@H]2Cc3ccccc3CN2Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C37H44F2N2O5/c1-4-5-8-27-15-16-41(36(27)43)24(2)37(44)46-34(19-26-17-30(38)21-31(39)18-26)35(42)33-20-28-9-6-7-10-29(28)23-40(33)22-25-11-13-32(45-3)14-12-25/h6-7,9-14,17-18,21,24,27,33-35,42H,4-5,8,15-16,19-20,22-23H2,1-3H3/t24?,27-,33+,34-,35-/m0/s1
InChIKeyIGARGNJAPZRCLF-ZMCKYFBLSA-N
MW634.76 g/mol
LogP5.84
Rot. Bonds13

About [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate

[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 67271119) has the molecular formula C37H44F2N2O5 and a molecular weight of 634.76 g/mol. Its IUPAC name is [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
PubChem CID67271119
Molecular FormulaC37H44F2N2O5
Molecular Weight634.76 g/mol
Exact Mass634.32
IUPAC Name[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
SMILESCCCC[C@H]1CCN(C(C)C(=O)O[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@H]2Cc3ccccc3CN2Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C37H44F2N2O5/c1-4-5-8-27-15-16-41(36(27)43)24(2)37(44)46-34(19-26-17-30(38)21-31(39)18-26)35(42)33-20-28-9-6-7-10-29(28)23-40(33)22-25-11-13-32(45-3)14-12-25/h6-7,9-14,17-18,21,24,27,33-35,42H,4-5,8,15-16,19-20,22-23H2,1-3H3/t24?,27-,33+,34-,35-/m0/s1
InChIKeyIGARGNJAPZRCLF-ZMCKYFBLSA-N
XLogP5.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate with MolForge

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Related Compounds

[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
CID 69194264
2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
CID 67272295
methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
CID 67272214
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide
CID 10009626
(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
(1S,4R,5S,8S,14R)-8-(3-butyl-2-oxopyrrolidin-1-yl)-5-[(3,5-difluorophenyl)methyl]-4-hydroxy-18-methoxy-13-oxa-2,6-diazatricyclo[12.6.1.015,20]henicosa-15(20),16,18-trien-7-one
CID 69316445
[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate
CID 69195311
methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112799975
2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
CID 118491048
[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
CID 62342737

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate (CID 67271119) is [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate is CCCC[C@H]1CCN(C(C)C(=O)O[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@H]2Cc3ccccc3CN2Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is IGARGNJAPZRCLF-ZMCKYFBLSA-N. The full InChI is InChI=1S/C37H44F2N2O5/c1-4-5-8-27-15-16-41(36(27)43)24(2)37(44)46-34(19-26-17-30(38)21-31(39)18-26)35(42)33-20-28-9-6-7-10-29(28)23-40(33)22-25-11-13-32(45-3)14-12-25/h6-7,9-14,17-18,21,24,27,33-35,42H,4-5,8,15-16,19-20,22-23H2,1-3H3/t24?,27-,33+,34-,35-/m0/s1.
What are the key properties of [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?
[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 634.76 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 67271119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).