(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid

C22H20N2O5 — CID 170913654

IUPAC(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@H](C(=O)O)n3cccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H20N2O5/c1-28-16-9-5-14(6-10-16)19-20(22(26)27)23-13-3-4-18(23)21(25)24(19)15-7-11-17(29-2)12-8-15/h3-13,19-20H,1-2H3,(H,26,27)/t19-,20-/m1/s1
InChIKeyMDTZULWGLLWZPX-WOJBJXKFSA-N
MW392.41 g/mol
LogP3.53
Rot. Bonds5

About (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid

(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid (PubChem CID 170913654) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid
PubChem CID170913654
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@H](C(=O)O)n3cccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H20N2O5/c1-28-16-9-5-14(6-10-16)19-20(22(26)27)23-13-3-4-18(23)21(25)24(19)15-7-11-17(29-2)12-8-15/h3-13,19-20H,1-2H3,(H,26,27)/t19-,20-/m1/s1
InChIKeyMDTZULWGLLWZPX-WOJBJXKFSA-N
XLogP3.53
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3244527
4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 12694474
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 129160423
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
[(7S,8R)-12,13-dichloro-8-(4-methoxyphenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
CID 155936671

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid?
The IUPAC name of (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid (CID 170913654) is (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid is COc1ccc([C@@H]2[C@H](C(=O)O)n3cccc3C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid?
The InChIKey is MDTZULWGLLWZPX-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-28-16-9-5-14(6-10-16)19-20(22(26)27)23-13-3-4-18(23)21(25)24(19)15-7-11-17(29-2)12-8-15/h3-13,19-20H,1-2H3,(H,26,27)/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid?
(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-4-carboxylic acid is sourced from PubChem (CID 170913654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).