N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide

C18H23N5O2 — CID 173032256

About N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide

N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide (PubChem CID 173032256) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide
• PubChem CID: 173032256
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide
• SMILES: NC(=NO)c1cnc2[nH]ccc2c1N[C@@H]1C2CC3C[C@@H](C2)CC1(O)C3
• InChI: InChI=1S/C18H23N5O2/c19-16(23-25)13-8-21-17-12(1-2-20-17)14(13)22-15-11-4-9-3-10(5-11)7-18(15,24)6-9/h1-2,8-11,15,24-25H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10?,11?,15+,18?/m0/s1
• InChIKey: HPFLQZCOOVHDAS-KPYLGPMLSA-N
• XLogP: 2.01
• TPSA: 119.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide?

The IUPAC name of N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide (CID 173032256) is N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide.

What is the SMILES notation for N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide?

The canonical SMILES for N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide is NC(=NO)c1cnc2[nH]ccc2c1N[C@@H]1C2CC3C[C@@H](C2)CC1(O)C3.

What is the InChIKey of N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide?

The InChIKey is HPFLQZCOOVHDAS-KPYLGPMLSA-N. The full InChI is InChI=1S/C18H23N5O2/c19-16(23-25)13-8-21-17-12(1-2-20-17)14(13)22-15-11-4-9-3-10(5-11)7-18(15,24)6-9/h1-2,8-11,15,24-25H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10?,11?,15+,18?/m0/s1.

What are the key properties of N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide?

N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide has a molecular weight of 341.42 g/mol, XLogP of 2.01, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide is sourced from PubChem (CID 173032256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).