but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

C20H24N2O6 — CID 67850372

IUPACbut-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(-c2ccc3n2CCNC3C)cc1OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H20N2O2.C4H4O4/c1-11-13-5-6-14(18(13)9-8-17-11)12-4-7-15(19-2)16(10-12)20-3;5-3(6)1-2-4(7)8/h4-7,10-11,17H,8-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNCNSQTVZJFNVBP-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.55
Rot. Bonds5

About but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine (PubChem CID 67850372) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Namebut-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
PubChem CID67850372
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namebut-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(-c2ccc3n2CCNC3C)cc1OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H20N2O2.C4H4O4/c1-11-13-5-6-14(18(13)9-8-17-11)12-4-7-15(19-2)16(10-12)20-3;5-3(6)1-2-4(7)8/h4-7,10-11,17H,8-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNCNSQTVZJFNVBP-UHFFFAOYSA-N
XLogP2.55
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine (CID 67850372) is but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine is COc1ccc(-c2ccc3n2CCNC3C)cc1OC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The InChIKey is NCNSQTVZJFNVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.C4H4O4/c1-11-13-5-6-14(18(13)9-8-17-11)12-4-7-15(19-2)16(10-12)20-3;5-3(6)1-2-4(7)8/h4-7,10-11,17H,8-9H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine has a molecular weight of 388.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 67850372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).