[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate

C20H19NO2 — CID 6934612

IUPAC[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate
SMILESCC(C)[C@H](OC(=O)c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C20H19NO2/c1-14(2)19(23-20(22)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14,19H,1-2H3/t19-/m0/s1
InChIKeyDPPHXDGJFPXPHI-IBGZPJMESA-N
MW305.38 g/mol
LogP4.79
Rot. Bonds4

About [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate

[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate (PubChem CID 6934612) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate
PubChem CID6934612
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate
SMILESCC(C)[C@H](OC(=O)c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C20H19NO2/c1-14(2)19(23-20(22)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14,19H,1-2H3/t19-/m0/s1
InChIKeyDPPHXDGJFPXPHI-IBGZPJMESA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate
CID 983106
[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate
CID 1241353
propan-2-yl isoquinoline-1-carboxylate
CID 57319572
propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate
CID 11727734
[(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate
CID 2129971
(1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate
CID 16744701
isoquinolin-1-ylmethanediol
CID 57261748
2-isoquinolin-1-yl-N,3-dimethylbutan-1-amine
CID 116995264
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
1-aminopropyl benzoate;copper
CID 70588917
[(1R)-1-[1-[2-[(1R)-1-benzoyloxyprop-2-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enyl] benzoate
CID 97289372
(2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol
CID 139121134

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate?
The IUPAC name of [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate (CID 6934612) is [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate.
What is the SMILES notation for [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate?
The canonical SMILES for [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate is CC(C)[C@H](OC(=O)c1ccccc1)c1nccc2ccccc12.
What is the InChIKey of [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate?
The InChIKey is DPPHXDGJFPXPHI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19NO2/c1-14(2)19(23-20(22)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14,19H,1-2H3/t19-/m0/s1.
What are the key properties of [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate?
[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate has a molecular weight of 305.38 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate is sourced from PubChem (CID 6934612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).