methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H32BrN2O6P — CID 139684492

IUPACmethyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOP(=O)(CN(CC(C)C)C(=O)N1Cc2c(Br)cccc2CC1C(=O)OC)OCC
InChIInChI=1S/C21H32BrN2O6P/c1-6-29-31(27,30-7-2)14-23(12-15(3)4)21(26)24-13-17-16(9-8-10-18(17)22)11-19(24)20(25)28-5/h8-10,15,19H,6-7,11-14H2,1-5H3
InChIKeyFOOMGWLKXITJMK-UHFFFAOYSA-N
MW519.37 g/mol
LogP4.65
Rot. Bonds9

About methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 139684492) has the molecular formula C21H32BrN2O6P and a molecular weight of 519.37 g/mol. Its IUPAC name is methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID139684492
Molecular FormulaC21H32BrN2O6P
Molecular Weight519.37 g/mol
Exact Mass518.12
IUPAC Namemethyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOP(=O)(CN(CC(C)C)C(=O)N1Cc2c(Br)cccc2CC1C(=O)OC)OCC
InChIInChI=1S/C21H32BrN2O6P/c1-6-29-31(27,30-7-2)14-23(12-15(3)4)21(26)24-13-17-16(9-8-10-18(17)22)11-19(24)20(25)28-5/h8-10,15,19H,6-7,11-14H2,1-5H3
InChIKeyFOOMGWLKXITJMK-UHFFFAOYSA-N
XLogP4.65
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684488
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
[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684457
methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 22817804
methyl 2-[2-(2-bromophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78635873
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70230270
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824668
2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13191503
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 139684492) is methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOP(=O)(CN(CC(C)C)C(=O)N1Cc2c(Br)cccc2CC1C(=O)OC)OCC.
What is the InChIKey of methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is FOOMGWLKXITJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN2O6P/c1-6-29-31(27,30-7-2)14-23(12-15(3)4)21(26)24-13-17-16(9-8-10-18(17)22)11-19(24)20(25)28-5/h8-10,15,19H,6-7,11-14H2,1-5H3.
What are the key properties of methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 519.37 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 139684492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).