benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate

C18H19NO2 — CID 170318468

IUPACbenzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCN1CCc2ccc(C(=O)OCc3ccccc3)cc2C1
InChIInChI=1S/C18H19NO2/c1-19-10-9-15-7-8-16(11-17(15)12-19)18(20)21-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
InChIKeyHUHFEPQTXCFZON-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.03
Rot. Bonds3

About benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate

benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 170318468) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID170318468
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namebenzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCN1CCc2ccc(C(=O)OCc3ccccc3)cc2C1
InChIInChI=1S/C18H19NO2/c1-19-10-9-15-7-8-16(11-17(15)12-19)18(20)21-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
InChIKeyHUHFEPQTXCFZON-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
CID 90254651
benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 138054817
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(3-phenylmethoxyphenyl)urea
CID 54334124
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 170318468) is benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate is CN1CCc2ccc(C(=O)OCc3ccccc3)cc2C1.
What is the InChIKey of benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is HUHFEPQTXCFZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-19-10-9-15-7-8-16(11-17(15)12-19)18(20)21-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate?
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 170318468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).