3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde

C15H18N2O2 — CID 82863154

IUPAC3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1N1CCN2C(=O)CCC2C1
InChIInChI=1S/C15H18N2O2/c1-11-8-12(10-18)2-4-14(11)16-6-7-17-13(9-16)3-5-15(17)19/h2,4,8,10,13H,3,5-7,9H2,1H3
InChIKeyLOGPRLDRLQYTPY-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.62
Rot. Bonds2

About 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde

3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (PubChem CID 82863154) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
PubChem CID82863154
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1N1CCN2C(=O)CCC2C1
InChIInChI=1S/C15H18N2O2/c1-11-8-12(10-18)2-4-14(11)16-6-7-17-13(9-16)3-5-15(17)19/h2,4,8,10,13H,3,5-7,9H2,1H3
InChIKeyLOGPRLDRLQYTPY-UHFFFAOYSA-N
XLogP1.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The IUPAC name of 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (CID 82863154) is 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.
What is the SMILES notation for 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The canonical SMILES for 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is Cc1cc(C=O)ccc1N1CCN2C(=O)CCC2C1.
What is the InChIKey of 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The InChIKey is LOGPRLDRLQYTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-8-12(10-18)2-4-14(11)16-6-7-17-13(9-16)3-5-15(17)19/h2,4,8,10,13H,3,5-7,9H2,1H3.
What are the key properties of 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde has a molecular weight of 258.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is sourced from PubChem (CID 82863154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).