[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H26N2O4 — CID 7571126

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1[C@H](C)O
InChIInChI=1S/C21H26N2O4/c1-12-18(14(3)24)13(2)22-19(12)21(26)27-15(4)20(25)23-10-9-16-7-5-6-8-17(16)11-23/h5-8,14-15,22,24H,9-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyLOGWZUJLRJGRRS-LSDHHAIUSA-N
MW370.45 g/mol
LogP2.82
Rot. Bonds4

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7571126) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7571126
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1[C@H](C)O
InChIInChI=1S/C21H26N2O4/c1-12-18(14(3)24)13(2)22-19(12)21(26)27-15(4)20(25)23-10-9-16-7-5-6-8-17(16)11-23/h5-8,14-15,22,24H,9-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyLOGWZUJLRJGRRS-LSDHHAIUSA-N
XLogP2.82
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

2-O-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508704
2-O-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278418
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859658
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859656
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 46527957

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7571126) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1[C@H](C)O.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LOGWZUJLRJGRRS-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-12-18(14(3)24)13(2)22-19(12)21(26)27-15(4)20(25)23-10-9-16-7-5-6-8-17(16)11-23/h5-8,14-15,22,24H,9-11H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7571126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).