N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide

C22H33N5O2 — CID 143847423

About N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide

N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide (PubChem CID 143847423) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide
• PubChem CID: 143847423
• Molecular Formula: C22H33N5O2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.26
• IUPAC Name: N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide
• SMILES: CC12CCN(C(=O)N3CCCC(/C(N)=N/N)C3)C(Cc3c(O)cccc31)C2(C)C
• InChI: InChI=1S/C22H33N5O2/c1-21(2)18-12-15-16(7-4-8-17(15)28)22(21,3)9-11-27(18)20(29)26-10-5-6-14(13-26)19(23)25-24/h4,7-8,14,18,28H,5-6,9-13,24H2,1-3H3,(H2,23,25)
• InChIKey: PZSUCZQJBLZYSQ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 108.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide?

The IUPAC name of N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide (CID 143847423) is N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide.

What is the SMILES notation for N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide?

The canonical SMILES for N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide is CC12CCN(C(=O)N3CCCC(/C(N)=N/N)C3)C(Cc3c(O)cccc31)C2(C)C.

What is the InChIKey of N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide?

The InChIKey is PZSUCZQJBLZYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-21(2)18-12-15-16(7-4-8-17(15)28)22(21,3)9-11-27(18)20(29)26-10-5-6-14(13-26)19(23)25-24/h4,7-8,14,18,28H,5-6,9-13,24H2,1-3H3,(H2,23,25).

What are the key properties of N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide?

N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide is sourced from PubChem (CID 143847423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).