(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C28H32N2O3 — CID 11091522

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
InChIInChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
InChIKeyZTQQXSLWESVZAR-IGKIAQTJSA-N
MW444.58 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 11091522) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID11091522
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
InChIInChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1
InChIKeyZTQQXSLWESVZAR-IGKIAQTJSA-N
XLogP4.05
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 11091522) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is ZTQQXSLWESVZAR-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-19-12-25(31)13-20(2)26(19)15-27(29)28(32)30-16-23-11-7-6-10-22(23)14-24(30)18-33-17-21-8-4-3-5-9-21/h3-13,24,27,31H,14-18,29H2,1-2H3/t24-,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 444.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 11091522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).