methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C11H12ClNO2 — CID 82579793

IUPACmethyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)C1NCCc2c(Cl)cccc21
InChIInChI=1S/C11H12ClNO2/c1-15-11(14)10-8-3-2-4-9(12)7(8)5-6-13-10/h2-4,10,13H,5-6H2,1H3
InChIKeyDSJNMPKUKNBWEB-UHFFFAOYSA-N
MW225.67 g/mol
LogP1.70
Rot. Bonds1

About methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 82579793) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID82579793
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Namemethyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)C1NCCc2c(Cl)cccc21
InChIInChI=1S/C11H12ClNO2/c1-15-11(14)10-8-3-2-4-9(12)7(8)5-6-13-10/h2-4,10,13H,5-6H2,1H3
InChIKeyDSJNMPKUKNBWEB-UHFFFAOYSA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-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

5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate
CID 67983809
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579797
1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid
CID 21076224
5-chloro-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 62374078
methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 139840356
methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 105477375
methyl (3S)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 17389578
5-chloro-1-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 84724216
methyl (7R)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-7-carboxylate
CID 124584496
(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 141338899
methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
CID 99942437

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 82579793) is methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COC(=O)C1NCCc2c(Cl)cccc21.
What is the InChIKey of methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is DSJNMPKUKNBWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-15-11(14)10-8-3-2-4-9(12)7(8)5-6-13-10/h2-4,10,13H,5-6H2,1H3.
What are the key properties of methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 225.67 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 82579793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).