tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine

C32H45IN6O4 — CID 158478150

About tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine

tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine (PubChem CID 158478150) has the molecular formula C32H45IN6O4 and a molecular weight of 704.65 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine
• PubChem CID: 158478150
• Molecular Formula: C32H45IN6O4
• Molecular Weight: 704.65 g/mol
• Exact Mass: 704.25
• IUPAC Name: tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine
• SMILES: CC(C)(C)OC(=O)N1C2C=CC1CC2.CC(C)(C)OC(=O)N1C2CCC1C(c1ccc(N)nc1)C2.Nc1ccc(I)cn1
• InChI: InChI=1S/C16H23N3O2.C11H17NO2.C5H5IN2/c1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10;1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8;6-4-1-2-5(7)8-3-4/h4,7,9,11-13H,5-6,8H2,1-3H3,(H2,17,18);4-5,8-9H,6-7H2,1-3H3;1-3H,(H2,7,8)
• InChIKey: HHEPNWBCGIGKTJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.65
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine?

The IUPAC name of tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine (CID 158478150) is tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine.

What is the SMILES notation for tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine?

The canonical SMILES for tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine is CC(C)(C)OC(=O)N1C2C=CC1CC2.CC(C)(C)OC(=O)N1C2CCC1C(c1ccc(N)nc1)C2.Nc1ccc(I)cn1.

What is the InChIKey of tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine?

The InChIKey is HHEPNWBCGIGKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.C11H17NO2.C5H5IN2/c1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10;1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8;6-4-1-2-5(7)8-3-4/h4,7,9,11-13H,5-6,8H2,1-3H3,(H2,17,18);4-5,8-9H,6-7H2,1-3H3;1-3H,(H2,7,8).

What are the key properties of tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine?

tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine has a molecular weight of 704.65 g/mol, XLogP of 6.51, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine is sourced from PubChem (CID 158478150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).