4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C9H17N5O2 — CID 57007738

IUPAC4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESNC(N)=NC1CNCC2CCC(C(=O)O)N21
InChIInChI=1S/C9H17N5O2/c10-9(11)13-7-4-12-3-5-1-2-6(8(15)16)14(5)7/h5-7,12H,1-4H2,(H,15,16)(H4,10,11,13)
InChIKeyVVQTXSZVAAQFLD-UHFFFAOYSA-N
MW227.27 g/mol
LogP-1.89
Rot. Bonds2

About 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 57007738) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID57007738
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESNC(N)=NC1CNCC2CCC(C(=O)O)N21
InChIInChI=1S/C9H17N5O2/c10-9(11)13-7-4-12-3-5-1-2-6(8(15)16)14(5)7/h5-7,12H,1-4H2,(H,15,16)(H4,10,11,13)
InChIKeyVVQTXSZVAAQFLD-UHFFFAOYSA-N
XLogP-1.89
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 57007738) is 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is NC(N)=NC1CNCC2CCC(C(=O)O)N21.
What is the InChIKey of 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is VVQTXSZVAAQFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c10-9(11)13-7-4-12-3-5-1-2-6(8(15)16)14(5)7/h5-7,12H,1-4H2,(H,15,16)(H4,10,11,13).
What are the key properties of 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 227.27 g/mol, XLogP of -1.89, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 57007738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).