benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H25BrN2O3 — CID 126010583

IUPACbenzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc(Br)c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C26H25BrN2O3/c1-17-12-22(27)23(13-18(17)2)28-25(30)24-14-20-10-6-7-11-21(20)15-29(24)26(31)32-16-19-8-4-3-5-9-19/h3-13,24H,14-16H2,1-2H3,(H,28,30)/t24-/m1/s1
InChIKeyWBRWXEXEORLSLQ-XMMPIXPASA-N
MW493.40 g/mol
LogP5.77
Rot. Bonds4

About benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 126010583) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID126010583
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC Namebenzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc(Br)c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C26H25BrN2O3/c1-17-12-22(27)23(13-18(17)2)28-25(30)24-14-20-10-6-7-11-21(20)15-29(24)26(31)32-16-19-8-4-3-5-9-19/h3-13,24H,14-16H2,1-2H3,(H,28,30)/t24-/m1/s1
InChIKeyWBRWXEXEORLSLQ-XMMPIXPASA-N
XLogP5.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126003503
acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91165893
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2S,4S)-2-[(5-chloro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126011687
benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123819
benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66900643

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 126010583) is benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cc(Br)c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WBRWXEXEORLSLQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-17-12-22(27)23(13-18(17)2)28-25(30)24-14-20-10-6-7-11-21(20)15-29(24)26(31)32-16-19-8-4-3-5-9-19/h3-13,24H,14-16H2,1-2H3,(H,28,30)/t24-/m1/s1.
What are the key properties of benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 126010583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).