methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C12H15NO3 — CID 105477375

IUPACmethyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)C1NCCc2cccc(OC)c21
InChIInChI=1S/C12H15NO3/c1-15-9-5-3-4-8-6-7-13-11(10(8)9)12(14)16-2/h3-5,11,13H,6-7H2,1-2H3
InChIKeyXGHYHLMMKPNHTA-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.05
Rot. Bonds2

About methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 105477375) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID105477375
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)C1NCCc2cccc(OC)c21
InChIInChI=1S/C12H15NO3/c1-15-9-5-3-4-8-6-7-13-11(10(8)9)12(14)16-2/h3-5,11,13H,6-7H2,1-2H3
InChIKeyXGHYHLMMKPNHTA-UHFFFAOYSA-N
XLogP1.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
8-methoxy-1-propyl-1,2,3,4-tetrahydroisoquinoline
CID 67538348
methyl (7R)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-7-carboxylate
CID 124584496
methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579793
methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 139840356
methyl 1-amino-1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 154145371
(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 141338899
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719
(4aS)-10-methoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 58294423
(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate
CID 90918909
methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate
CID 53376844
7-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 82391673

Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 105477375) is methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COC(=O)C1NCCc2cccc(OC)c21.
What is the InChIKey of methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is XGHYHLMMKPNHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-9-5-3-4-8-6-7-13-11(10(8)9)12(14)16-2/h3-5,11,13H,6-7H2,1-2H3.
What are the key properties of methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 105477375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).