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

C29H28N4O2 — CID 10389718

IUPAC(2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C29H28N4O2/c1-19(34)21-13-11-20(12-14-21)15-25(30)29(35)33-18-24-10-6-5-9-23(24)16-27(33)28-31-17-26(32-28)22-7-3-2-4-8-22/h2-14,17,25,27H,15-16,18,30H2,1H3,(H,31,32)/t25-,27-/m0/s1
InChIKeyOSAJTADHDCHSBF-BDYUSTAISA-N
MW464.57 g/mol
LogP4.48
Rot. Bonds6

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

(2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 10389718) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID10389718
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C29H28N4O2/c1-19(34)21-13-11-20(12-14-21)15-25(30)29(35)33-18-24-10-6-5-9-23(24)16-27(33)28-31-17-26(32-28)22-7-3-2-4-8-22/h2-14,17,25,27H,15-16,18,30H2,1H3,(H,31,32)/t25-,27-/m0/s1
InChIKeyOSAJTADHDCHSBF-BDYUSTAISA-N
XLogP4.48
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 10389718) is (2S)-3-(4-acetylphenyl)-2-amino-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)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is OSAJTADHDCHSBF-BDYUSTAISA-N. The full InChI is InChI=1S/C29H28N4O2/c1-19(34)21-13-11-20(12-14-21)15-25(30)29(35)33-18-24-10-6-5-9-23(24)16-27(33)28-31-17-26(32-28)22-7-3-2-4-8-22/h2-14,17,25,27H,15-16,18,30H2,1H3,(H,31,32)/t25-,27-/m0/s1.
What are the key properties of (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
(2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 464.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 10389718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).