benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C27H36BrN2O6P — CID 139684504

IUPACbenzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOP(=O)(CN(CC(C)C)C(=O)N1Cc2ccc(Br)cc2CC1C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C27H36BrN2O6P/c1-5-35-37(33,36-6-2)19-29(16-20(3)4)27(32)30-17-22-12-13-24(28)14-23(22)15-25(30)26(31)34-18-21-10-8-7-9-11-21/h7-14,20,25H,5-6,15-19H2,1-4H3
InChIKeyDEFZWPSGQZOVKG-UHFFFAOYSA-N
MW595.47 g/mol
LogP6.22
Rot. Bonds11

About benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 139684504) has the molecular formula C27H36BrN2O6P and a molecular weight of 595.47 g/mol. Its IUPAC name is benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID139684504
Molecular FormulaC27H36BrN2O6P
Molecular Weight595.47 g/mol
Exact Mass594.15
IUPAC Namebenzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOP(=O)(CN(CC(C)C)C(=O)N1Cc2ccc(Br)cc2CC1C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C27H36BrN2O6P/c1-5-35-37(33,36-6-2)19-29(16-20(3)4)27(32)30-17-22-12-13-24(28)14-23(22)15-25(30)26(31)34-18-21-10-8-7-9-11-21/h7-14,20,25H,5-6,15-19H2,1-4H3
InChIKeyDEFZWPSGQZOVKG-UHFFFAOYSA-N
XLogP6.22
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.47
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684457
[(5-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684499
methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139684492
[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684488
(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70088406
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961
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
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70090890
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 139684504) is benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOP(=O)(CN(CC(C)C)C(=O)N1Cc2ccc(Br)cc2CC1C(=O)OCc1ccccc1)OCC.
What is the InChIKey of benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is DEFZWPSGQZOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN2O6P/c1-5-35-37(33,36-6-2)19-29(16-20(3)4)27(32)30-17-22-12-13-24(28)14-23(22)15-25(30)26(31)34-18-21-10-8-7-9-11-21/h7-14,20,25H,5-6,15-19H2,1-4H3.
What are the key properties of benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 595.47 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 139684504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).