N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide

C12H22N4O2 — CID 81200219

About N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide

N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide (PubChem CID 81200219) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide.

Molecular Properties

• Compound Name: N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide
• PubChem CID: 81200219
• Molecular Formula: C12H22N4O2
• Molecular Weight: 254.33 g/mol
• Exact Mass: 254.17
• IUPAC Name: N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide
• SMILES: CN1CCCC2CN(C(=O)CC(N)=NO)CCC21
• InChI: InChI=1S/C12H22N4O2/c1-15-5-2-3-9-8-16(6-4-10(9)15)12(17)7-11(13)14-18/h9-10,18H,2-8H2,1H3,(H2,13,14)
• InChIKey: KVKBGJBBRSBJGP-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 82.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.33
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide?

The IUPAC name of N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide (CID 81200219) is N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide.

What is the SMILES notation for N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide?

The canonical SMILES for N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide is CN1CCCC2CN(C(=O)CC(N)=NO)CCC21.

What is the InChIKey of N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide?

The InChIKey is KVKBGJBBRSBJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-15-5-2-3-9-8-16(6-4-10(9)15)12(17)7-11(13)14-18/h9-10,18H,2-8H2,1H3,(H2,13,14).

What are the key properties of N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide?

N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide has a molecular weight of 254.33 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-oxopropanimidamide is sourced from PubChem (CID 81200219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).