benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C19H21NO2 — CID 27282144

IUPACbenzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCc1cc2c(cc1C)C[C@@H](C(=O)OCc1ccccc1)NC2
InChIInChI=1S/C19H21NO2/c1-13-8-16-10-18(20-11-17(16)9-14(13)2)19(21)22-12-15-6-4-3-5-7-15/h3-9,18,20H,10-12H2,1-2H3/t18-/m0/s1
InChIKeyPZEDWFOIHAYEMC-SFHVURJKSA-N
MW295.38 g/mol
LogP3.06
Rot. Bonds3

About benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 27282144) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID27282144
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namebenzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCc1cc2c(cc1C)C[C@@H](C(=O)OCc1ccccc1)NC2
InChIInChI=1S/C19H21NO2/c1-13-8-16-10-18(20-11-17(16)9-14(13)2)19(21)22-12-15-6-4-3-5-7-15/h3-9,18,20H,10-12H2,1-2H3/t18-/m0/s1
InChIKeyPZEDWFOIHAYEMC-SFHVURJKSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (3S)-6,7-dimethyl-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 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 70501290
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
(3R)-N-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11044233
ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
CID 13406811
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 170602194
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 67096009

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 27282144) is benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is Cc1cc2c(cc1C)C[C@@H](C(=O)OCc1ccccc1)NC2.
What is the InChIKey of benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is PZEDWFOIHAYEMC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13-8-16-10-18(20-11-17(16)9-14(13)2)19(21)22-12-15-6-4-3-5-7-15/h3-9,18,20H,10-12H2,1-2H3/t18-/m0/s1.
What are the key properties of benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 27282144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).