(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C29H30N4O2 — CID 10479670

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H30N4O2/c1-18-12-23(34)13-19(2)24(18)15-25(30)29(35)33-17-22-11-7-6-10-21(22)14-27(33)28-31-16-26(32-28)20-8-4-3-5-9-20/h3-13,16,25,27,34H,14-15,17,30H2,1-2H3,(H,31,32)/t25-,27-/m0/s1
InChIKeyWIEPDHSIJOOHOZ-BDYUSTAISA-N
MW466.59 g/mol
LogP4.60
Rot. Bonds5

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 10479670) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-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-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID10479670
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H30N4O2/c1-18-12-23(34)13-19(2)24(18)15-25(30)29(35)33-17-22-11-7-6-10-21(22)14-27(33)28-31-16-26(32-28)20-8-4-3-5-9-20/h3-13,16,25,27,34H,14-15,17,30H2,1-2H3,(H,31,32)/t25-,27-/m0/s1
InChIKeyWIEPDHSIJOOHOZ-BDYUSTAISA-N
XLogP4.60
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.60
H-Bond Donors ≤ 53
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-(5-phenyl-1H-imidazol-2-yl)-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-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 10479670) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-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-(5-phenyl-1H-imidazol-2-yl)-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-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is WIEPDHSIJOOHOZ-BDYUSTAISA-N. The full InChI is InChI=1S/C29H30N4O2/c1-18-12-23(34)13-19(2)24(18)15-25(30)29(35)33-17-22-11-7-6-10-21(22)14-27(33)28-31-16-26(32-28)20-8-4-3-5-9-20/h3-13,16,25,27,34H,14-15,17,30H2,1-2H3,(H,31,32)/t25-,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 466.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 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-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 10479670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).