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

C30H32N4O2 — CID 10367892

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-methyl-4-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]1c1nc(-c2ccccc2)c(C)[nH]1
InChIInChI=1S/C30H32N4O2/c1-18-13-24(35)14-19(2)25(18)16-26(31)30(36)34-17-23-12-8-7-11-22(23)15-27(34)29-32-20(3)28(33-29)21-9-5-4-6-10-21/h4-14,26-27,35H,15-17,31H2,1-3H3,(H,32,33)/t26-,27-/m0/s1
InChIKeyMHMPAOWTBSJJJL-SVBPBHIXSA-N
MW480.61 g/mol
LogP4.90
Rot. Bonds5

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-methyl-4-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-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 10367892) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-methyl-4-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-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID10367892
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-methyl-4-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]1c1nc(-c2ccccc2)c(C)[nH]1
InChIInChI=1S/C30H32N4O2/c1-18-13-24(35)14-19(2)25(18)16-26(31)30(36)34-17-23-12-8-7-11-22(23)15-27(34)29-32-20(3)28(33-29)21-9-5-4-6-10-21/h4-14,26-27,35H,15-17,31H2,1-3H3,(H,32,33)/t26-,27-/m0/s1
InChIKeyMHMPAOWTBSJJJL-SVBPBHIXSA-N
XLogP4.90
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Ufp-502
CID 10345770
Ufp-512
CID 10918703
H-Dmt-Tic-NH-(S)CH(CH2-COOH)-Bid(N1-Me)
CID 25033949
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid
CID 25033951
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid(N1-Me)
CID 25034016
H-Dmt-Tic-NH-CH2-Imid
CID 44451610
H-Dmt-Tic-NH-CH2-ImidPh
CID 44451637
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propan-1-one
CID 9909946
2-Amino-3-(4-hydroxy-phenyl)-1-[3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-propan-1-one
CID 9932852
(S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 11213149
2-Amino-1-[3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-phenyl)-propan-1-one
CID 11375776
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide
CID 57978865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-methyl-4-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-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 10367892) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-methyl-4-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-methyl-4-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-methyl-4-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]1c1nc(-c2ccccc2)c(C)[nH]1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is MHMPAOWTBSJJJL-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-18-13-24(35)14-19(2)25(18)16-26(31)30(36)34-17-23-12-8-7-11-22(23)15-27(34)29-32-20(3)28(33-29)21-9-5-4-6-10-21/h4-14,26-27,35H,15-17,31H2,1-3H3,(H,32,33)/t26-,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-(5-methyl-4-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-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 480.61 g/mol, XLogP of 4.90, 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-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 10367892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).