benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C18H19NO2 — CID 139684368

IUPACbenzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCc1ccc2c(c1)CC(C(=O)OCc1ccccc1)NC2
InChIInChI=1S/C18H19NO2/c1-13-7-8-15-11-19-17(10-16(15)9-13)18(20)21-12-14-5-3-2-4-6-14/h2-9,17,19H,10-12H2,1H3
InChIKeyVKIXTJIDYLQMGF-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.75
Rot. Bonds3

About benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 139684368) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID139684368
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namebenzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCc1ccc2c(c1)CC(C(=O)OCc1ccccc1)NC2
InChIInChI=1S/C18H19NO2/c1-13-7-8-15-11-19-17(10-16(15)9-13)18(20)21-12-14-5-3-2-4-6-14/h2-9,17,19H,10-12H2,1H3
InChIKeyVKIXTJIDYLQMGF-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 67096009
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
methyl (3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 99908919
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 70501290
(3R)-N-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11044233
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895732
benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
CID 58622394
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 139684368) is benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is Cc1ccc2c(c1)CC(C(=O)OCc1ccccc1)NC2.
What is the InChIKey of benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is VKIXTJIDYLQMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-7-8-15-11-19-17(10-16(15)9-13)18(20)21-12-14-5-3-2-4-6-14/h2-9,17,19H,10-12H2,1H3.
What are the key properties of benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 139684368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).