2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine

C11H19N5O2 — CID 5288107

IUPAC2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8+/m0/s1
InChIKeyZRJHYOXNWCMGMW-JGVFFNPUSA-N
MW253.31 g/mol
LogP-1.47
Rot. Bonds4

About 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine

2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine (PubChem CID 5288107) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine
PubChem CID5288107
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8+/m0/s1
InChIKeyZRJHYOXNWCMGMW-JGVFFNPUSA-N
XLogP-1.47
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine (CID 5288107) is 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine?
The InChIKey is ZRJHYOXNWCMGMW-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8+/m0/s1.
What are the key properties of 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine?
2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine has a molecular weight of 253.31 g/mol, XLogP of -1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,8aR)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine is sourced from PubChem (CID 5288107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).