methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C20H21NO5 — CID 155138512

IUPACmethyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(C2N[C@@H](C(=O)OC)Cc3cc(OC)ccc32)cc1
InChIInChI=1S/C20H21NO5/c1-24-15-8-9-16-14(10-15)11-17(20(23)26-3)21-18(16)12-4-6-13(7-5-12)19(22)25-2/h4-10,17-18,21H,11H2,1-3H3/t17-,18?/m1/s1
InChIKeyRBKVIGIHZPIOQV-QNSVNVJESA-N
MW355.39 g/mol
LogP2.26
Rot. Bonds4

About methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 155138512) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID155138512
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(C2N[C@@H](C(=O)OC)Cc3cc(OC)ccc32)cc1
InChIInChI=1S/C20H21NO5/c1-24-15-8-9-16-14(10-15)11-17(20(23)26-3)21-18(16)12-4-6-13(7-5-12)19(22)25-2/h4-10,17-18,21H,11H2,1-3H3/t17-,18?/m1/s1
InChIKeyRBKVIGIHZPIOQV-QNSVNVJESA-N
XLogP2.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate
CID 155125242
methyl 7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydroiodide
CID 19610257
methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 142501019
methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 155138502
methyl 4-[(1R,2R)-2-(2-chloro-4-methoxyphenyl)cyclopropyl]benzoate
CID 124637359
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446558
methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate
CID 79368579
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 6624604

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 155138512) is methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)c1ccc(C2N[C@@H](C(=O)OC)Cc3cc(OC)ccc32)cc1.
What is the InChIKey of methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is RBKVIGIHZPIOQV-QNSVNVJESA-N. The full InChI is InChI=1S/C20H21NO5/c1-24-15-8-9-16-14(10-15)11-17(20(23)26-3)21-18(16)12-4-6-13(7-5-12)19(22)25-2/h4-10,17-18,21H,11H2,1-3H3/t17-,18?/m1/s1.
What are the key properties of methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 155138512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).