(3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C19H21NO3 — CID 21134016

IUPAC(3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC[C@H]1Cc2ccc(O)cc2C(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c1-2-15-10-14-8-9-16(21)11-17(14)18(19(22)23)20(15)12-13-6-4-3-5-7-13/h3-9,11,15,18,21H,2,10,12H2,1H3,(H,22,23)/t15-,18?/m0/s1
InChIKeyVVTSIQXYVWRSRI-BUSXIPJBSA-N
MW311.38 g/mol
LogP3.35
Rot. Bonds4

About (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 21134016) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID21134016
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC[C@H]1Cc2ccc(O)cc2C(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c1-2-15-10-14-8-9-16(21)11-17(14)18(19(22)23)20(15)12-13-6-4-3-5-7-13/h3-9,11,15,18,21H,2,10,12H2,1H3,(H,22,23)/t15-,18?/m0/s1
InChIKeyVVTSIQXYVWRSRI-BUSXIPJBSA-N
XLogP3.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 21134016) is (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC[C@H]1Cc2ccc(O)cc2C(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is VVTSIQXYVWRSRI-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-15-10-14-8-9-16(21)11-17(14)18(19(22)23)20(15)12-13-6-4-3-5-7-13/h3-9,11,15,18,21H,2,10,12H2,1H3,(H,22,23)/t15-,18?/m0/s1.
What are the key properties of (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 21134016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).