7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione

C19H29N3O2 — CID 89097610

IUPAC7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione
SMILESC=CCCC(/C=C\CC)=C(/C)CCN1CC2NCC(=O)N2CC1=O
InChIInChI=1S/C19H29N3O2/c1-4-6-8-16(9-7-5-2)15(3)10-11-21-13-17-20-12-18(23)22(17)14-19(21)24/h4,7,9,17,20H,1,5-6,8,10-14H2,2-3H3/b9-7-,16-15+
InChIKeySZRMVEMFBSJMJO-CVYCBILFSA-N
MW331.46 g/mol
LogP2.23
Rot. Bonds8

About 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione

7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione (PubChem CID 89097610) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione.

Molecular Properties

Compound Name7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione
PubChem CID89097610
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione
SMILESC=CCCC(/C=C\CC)=C(/C)CCN1CC2NCC(=O)N2CC1=O
InChIInChI=1S/C19H29N3O2/c1-4-6-8-16(9-7-5-2)15(3)10-11-21-13-17-20-12-18(23)22(17)14-19(21)24/h4,7,9,17,20H,1,5-6,8,10-14H2,2-3H3/b9-7-,16-15+
InChIKeySZRMVEMFBSJMJO-CVYCBILFSA-N
XLogP2.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione?
The IUPAC name of 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione (CID 89097610) is 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione.
What is the SMILES notation for 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione?
The canonical SMILES for 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione is C=CCCC(/C=C\CC)=C(/C)CCN1CC2NCC(=O)N2CC1=O.
What is the InChIKey of 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione?
The InChIKey is SZRMVEMFBSJMJO-CVYCBILFSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-4-6-8-16(9-7-5-2)15(3)10-11-21-13-17-20-12-18(23)22(17)14-19(21)24/h4,7,9,17,20H,1,5-6,8,10-14H2,2-3H3/b9-7-,16-15+.
What are the key properties of 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione?
7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione has a molecular weight of 331.46 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E,5Z)-4-but-3-enyl-3-methylocta-3,5-dienyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione is sourced from PubChem (CID 89097610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).