benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H27NO3 — CID 129187791

IUPACbenzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C=O)CCN(C(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C27H27NO3/c1-18-9-11-22(12-10-18)26-20(3)24-15-28(14-13-23(24)19(2)25(26)16-29)27(30)31-17-21-7-5-4-6-8-21/h4-12,16H,13-15,17H2,1-3H3
InChIKeyLQAGHAJJWFWHPZ-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.79
Rot. Bonds4

About benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 129187791) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID129187791
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Namebenzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C=O)CCN(C(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C27H27NO3/c1-18-9-11-22(12-10-18)26-20(3)24-15-28(14-13-23(24)19(2)25(26)16-29)27(30)31-17-21-7-5-4-6-8-21/h4-12,16H,13-15,17H2,1-3H3
InChIKeyLQAGHAJJWFWHPZ-UHFFFAOYSA-N
XLogP5.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5,6,11-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 11003857
benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
CID 129203465
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126597205
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate
CID 168875423
4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
CID 70916323
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855421
6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 167722559
benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 143944128

Frequently Asked Questions

What is the IUPAC name of benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 129187791) is benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(-c2c(C)c3c(c(C)c2C=O)CCN(C(=O)OCc2ccccc2)C3)cc1.
What is the InChIKey of benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LQAGHAJJWFWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-18-9-11-22(12-10-18)26-20(3)24-15-28(14-13-23(24)19(2)25(26)16-29)27(30)31-17-21-7-5-4-6-8-21/h4-12,16H,13-15,17H2,1-3H3.
What are the key properties of benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 129187791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).