(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone

C17H23N5O3 — CID 119890619

About (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone

(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone (PubChem CID 119890619) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
• PubChem CID: 119890619
• Molecular Formula: C17H23N5O3
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.18
• IUPAC Name: (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
• SMILES: NC1C2CCC(C2)C1C(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
• InChI: InChI=1S/C17H23N5O3/c18-16-11-2-1-10(7-11)15(16)17(23)21-6-5-12(9-21)20-14-4-3-13(8-19-14)22(24)25/h3-4,8,10-12,15-16H,1-2,5-7,9,18H2,(H,19,20)
• InChIKey: NSVHHXRFHHUDCF-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.40
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone (CID 119890619) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone is NC1C2CCC(C2)C1C(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.

What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The InChIKey is NSVHHXRFHHUDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c18-16-11-2-1-10(7-11)15(16)17(23)21-6-5-12(9-21)20-14-4-3-13(8-19-14)22(24)25/h3-4,8,10-12,15-16H,1-2,5-7,9,18H2,(H,19,20).

What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 345.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119890619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).