(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one

C26H23N3OS — CID 41157144

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H23N3OS/c1-18(26(30)29-16-15-19-9-5-6-12-21(19)17-29)31-25-23-14-8-7-13-22(23)24(27-28-25)20-10-3-2-4-11-20/h2-14,18H,15-17H2,1H3/t18-/m1/s1
InChIKeyFZTLMSYYVTXGMW-GOSISDBHSA-N
MW425.56 g/mol
LogP5.36
Rot. Bonds4

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one (PubChem CID 41157144) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
PubChem CID41157144
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H23N3OS/c1-18(26(30)29-16-15-19-9-5-6-12-21(19)17-29)31-25-23-14-8-7-13-22(23)24(27-28-25)20-10-3-2-4-11-20/h2-14,18H,15-17H2,1H3/t18-/m1/s1
InChIKeyFZTLMSYYVTXGMW-GOSISDBHSA-N
XLogP5.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324175
3-cyclopropyl-2-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 8980553
3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42968914
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78763123
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 42968538
(2R)-N-methyl-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 7580503
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropan-1-one
CID 42988656
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42092955

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one (CID 41157144) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one is C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one?
The InChIKey is FZTLMSYYVTXGMW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23N3OS/c1-18(26(30)29-16-15-19-9-5-6-12-21(19)17-29)31-25-23-14-8-7-13-22(23)24(27-28-25)20-10-3-2-4-11-20/h2-14,18H,15-17H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one has a molecular weight of 425.56 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one is sourced from PubChem (CID 41157144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).