(E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

C19H22N2O4 — CID 19095364

IUPAC(E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
SMILESCc1cc2n(c1-c1ccccc1)CCNC2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-11-10-14-12(2)16-8-9-17(14)15(11)13-6-4-3-5-7-13;5-3(6)1-2-4(7)8/h3-7,10,12,16H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDNHLQYWFZSXSGD-WLHGVMLRSA-N
MW342.40 g/mol
LogP2.84
Rot. Bonds3

About (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

(E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine (PubChem CID 19095364) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
PubChem CID19095364
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
SMILESCc1cc2n(c1-c1ccccc1)CCNC2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-11-10-14-12(2)16-8-9-17(14)15(11)13-6-4-3-5-7-13;5-3(6)1-2-4(7)8/h3-7,10,12,16H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDNHLQYWFZSXSGD-WLHGVMLRSA-N
XLogP2.84
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine (CID 19095364) is (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine is Cc1cc2n(c1-c1ccccc1)CCNC2C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The InChIKey is DNHLQYWFZSXSGD-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H18N2.C4H4O4/c1-11-10-14-12(2)16-8-9-17(14)15(11)13-6-4-3-5-7-13;5-3(6)1-2-4(7)8/h3-7,10,12,16H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
(E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine has a molecular weight of 342.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1,7-dimethyl-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 19095364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).