(8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione

C15H22N2O2 — CID 170989519

IUPAC(8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione
SMILESC/C=C/CCCCC1=C(C)C(=O)N2C(=O)CC[C@H]2N1
InChIInChI=1S/C15H22N2O2/c1-3-4-5-6-7-8-12-11(2)15(19)17-13(16-12)9-10-14(17)18/h3-4,13,16H,5-10H2,1-2H3/b4-3+/t13-/m0/s1
InChIKeyCLAYZIQXBRJCNV-OOPCZODUSA-N
MW262.35 g/mol
LogP2.48
Rot. Bonds5

About (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione

(8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione (PubChem CID 170989519) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione.

Molecular Properties

Compound Name(8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione
PubChem CID170989519
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione
SMILESC/C=C/CCCCC1=C(C)C(=O)N2C(=O)CC[C@H]2N1
InChIInChI=1S/C15H22N2O2/c1-3-4-5-6-7-8-12-11(2)15(19)17-13(16-12)9-10-14(17)18/h3-4,13,16H,5-10H2,1-2H3/b4-3+/t13-/m0/s1
InChIKeyCLAYZIQXBRJCNV-OOPCZODUSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione?
The IUPAC name of (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione (CID 170989519) is (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione.
What is the SMILES notation for (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione?
The canonical SMILES for (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione is C/C=C/CCCCC1=C(C)C(=O)N2C(=O)CC[C@H]2N1.
What is the InChIKey of (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione?
The InChIKey is CLAYZIQXBRJCNV-OOPCZODUSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-4-5-6-7-8-12-11(2)15(19)17-13(16-12)9-10-14(17)18/h3-4,13,16H,5-10H2,1-2H3/b4-3+/t13-/m0/s1.
What are the key properties of (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione?
(8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione has a molecular weight of 262.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(E)-hept-5-enyl]-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione is sourced from PubChem (CID 170989519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).