methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate

C19H21NO3 — CID 155125242

IUPACmethyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2N[C@@H](C)Cc3cc(OC)ccc32)cc1
InChIInChI=1S/C19H21NO3/c1-12-10-15-11-16(22-2)8-9-17(15)18(20-12)13-4-6-14(7-5-13)19(21)23-3/h4-9,11-12,18,20H,10H2,1-3H3/t12-,18-/m0/s1
InChIKeyRTCTWNVFENHBOQ-SGTLLEGYSA-N
MW311.38 g/mol
LogP3.11
Rot. Bonds3

About methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate

methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate (PubChem CID 155125242) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate
PubChem CID155125242
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2N[C@@H](C)Cc3cc(OC)ccc32)cc1
InChIInChI=1S/C19H21NO3/c1-12-10-15-11-16(22-2)8-9-17(15)18(20-12)13-4-6-14(7-5-13)19(21)23-3/h4-9,11-12,18,20H,10H2,1-3H3/t12-,18-/m0/s1
InChIKeyRTCTWNVFENHBOQ-SGTLLEGYSA-N
XLogP3.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate with MolForge

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Related Compounds

methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 155138512
(1R,3R)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 96722646
6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64687418
methyl 4-[(1R,2R)-2-(2-chloro-4-methoxyphenyl)cyclopropyl]benzoate
CID 124637359
methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 155138502
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 94485793
methyl 4-[6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 6624604
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 155125158

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate (CID 155125242) is methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate is COC(=O)c1ccc([C@@H]2N[C@@H](C)Cc3cc(OC)ccc32)cc1.
What is the InChIKey of methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate?
The InChIKey is RTCTWNVFENHBOQ-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-10-15-11-16(22-2)8-9-17(15)18(20-12)13-4-6-14(7-5-13)19(21)23-3/h4-9,11-12,18,20H,10H2,1-3H3/t12-,18-/m0/s1.
What are the key properties of methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate?
methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate has a molecular weight of 311.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate is sourced from PubChem (CID 155125242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).