[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid

C23H28BrN2O6P — CID 139684457

IUPAC[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
SMILESCC(C)CN(CP(=O)(O)O)C(=O)N1Cc2ccc(Br)cc2CC1C(=O)OCc1ccccc1
InChIInChI=1S/C23H28BrN2O6P/c1-16(2)12-25(15-33(29,30)31)23(28)26-13-18-8-9-20(24)10-19(18)11-21(26)22(27)32-14-17-6-4-3-5-7-17/h3-10,16,21H,11-15H2,1-2H3,(H2,29,30,31)
InChIKeyJJTMBRHXHXZYMR-UHFFFAOYSA-N
MW539.36 g/mol
LogP4.13
Rot. Bonds7

About [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid

[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid (PubChem CID 139684457) has the molecular formula C23H28BrN2O6P and a molecular weight of 539.36 g/mol. Its IUPAC name is [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
PubChem CID139684457
Molecular FormulaC23H28BrN2O6P
Molecular Weight539.36 g/mol
Exact Mass538.09
IUPAC Name[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
SMILESCC(C)CN(CP(=O)(O)O)C(=O)N1Cc2ccc(Br)cc2CC1C(=O)OCc1ccccc1
InChIInChI=1S/C23H28BrN2O6P/c1-16(2)12-25(15-33(29,30)31)23(28)26-13-18-8-9-20(24)10-19(18)11-21(26)22(27)32-14-17-6-4-3-5-7-17/h3-10,16,21H,11-15H2,1-2H3,(H2,29,30,31)
InChIKeyJJTMBRHXHXZYMR-UHFFFAOYSA-N
XLogP4.13
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid with MolForge

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Related Compounds

benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139684504
[(5-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684499
[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684488
methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139684492
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 58153794
2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 58153661
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
5-bromo-2-phenylmethoxy-2,3-dihydro-1H-indene
CID 129278102

Frequently Asked Questions

What is the IUPAC name of [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid?
The IUPAC name of [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid (CID 139684457) is [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid.
What is the SMILES notation for [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid?
The canonical SMILES for [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid is CC(C)CN(CP(=O)(O)O)C(=O)N1Cc2ccc(Br)cc2CC1C(=O)OCc1ccccc1.
What is the InChIKey of [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid?
The InChIKey is JJTMBRHXHXZYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN2O6P/c1-16(2)12-25(15-33(29,30)31)23(28)26-13-18-8-9-20(24)10-19(18)11-21(26)22(27)32-14-17-6-4-3-5-7-17/h3-10,16,21H,11-15H2,1-2H3,(H2,29,30,31).
What are the key properties of [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid?
[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid has a molecular weight of 539.36 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid is sourced from PubChem (CID 139684457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).