(2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione

C22H26N4O2 — CID 166197770

IUPAC(2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione
SMILESCC1c2cccn2CCN1C(=O)/C=C/C=C/C(=O)N1CCn2cccc2C1C
InChIInChI=1S/C22H26N4O2/c1-17-19-7-5-11-23(19)13-15-25(17)21(27)9-3-4-10-22(28)26-16-14-24-12-6-8-20(24)18(26)2/h3-12,17-18H,13-16H2,1-2H3/b9-3+,10-4+
InChIKeyNLDLPYVWGSRQKZ-LQIBPGRFSA-N
MW378.48 g/mol
LogP2.91
Rot. Bonds3

About (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione

(2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione (PubChem CID 166197770) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione.

Molecular Properties

Compound Name(2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione
PubChem CID166197770
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione
SMILESCC1c2cccn2CCN1C(=O)/C=C/C=C/C(=O)N1CCn2cccc2C1C
InChIInChI=1S/C22H26N4O2/c1-17-19-7-5-11-23(19)13-15-25(17)21(27)9-3-4-10-22(28)26-16-14-24-12-6-8-20(24)18(26)2/h3-12,17-18H,13-16H2,1-2H3/b9-3+,10-4+
InChIKeyNLDLPYVWGSRQKZ-LQIBPGRFSA-N
XLogP2.91
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4-dimethyl-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pent-2-en-1-one
CID 95763372
1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 71897647
(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one
CID 37451889
(E)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 37450998
N-methyl-4-[(E)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]benzamide
CID 37446009
1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione
CID 37447482
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
CID 55599359
3-methyl-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 42945263
[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methylphenyl)methanone
CID 37452067
1-methyl-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 17462643
N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965011
(4-tert-butylphenyl)-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 47022049

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione?
The IUPAC name of (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione (CID 166197770) is (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione.
What is the SMILES notation for (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione?
The canonical SMILES for (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione is CC1c2cccn2CCN1C(=O)/C=C/C=C/C(=O)N1CCn2cccc2C1C.
What is the InChIKey of (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione?
The InChIKey is NLDLPYVWGSRQKZ-LQIBPGRFSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-17-19-7-5-11-23(19)13-15-25(17)21(27)9-3-4-10-22(28)26-16-14-24-12-6-8-20(24)18(26)2/h3-12,17-18H,13-16H2,1-2H3/b9-3+,10-4+.
What are the key properties of (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione?
(2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione has a molecular weight of 378.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1,6-bis(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexa-2,4-diene-1,6-dione is sourced from PubChem (CID 166197770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).