(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C20H21NO6 — CID 10833023

IUPAC(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cc([C@@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2C)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-21-17(11-9-14(25-2)18(27-4)15(10-11)26-3)16(20(23)24)12-7-5-6-8-13(12)19(21)22/h5-10,16-17H,1-4H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyHZWXNYYVVCDQFJ-IAGOWNOFSA-N
MW371.39 g/mol
LogP2.71
Rot. Bonds5

About (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 10833023) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID10833023
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cc([C@@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2C)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-21-17(11-9-14(25-2)18(27-4)15(10-11)26-3)16(20(23)24)12-7-5-6-8-13(12)19(21)22/h5-10,16-17H,1-4H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyHZWXNYYVVCDQFJ-IAGOWNOFSA-N
XLogP2.71
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 10833023) is (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is COc1cc([C@@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2C)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is HZWXNYYVVCDQFJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H21NO6/c1-21-17(11-9-14(25-2)18(27-4)15(10-11)26-3)16(20(23)24)12-7-5-6-8-13(12)19(21)22/h5-10,16-17H,1-4H3,(H,23,24)/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 10833023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).