tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C26H29N7O4 — CID 123869820

About tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123869820) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123869820
• Molecular Formula: C26H29N7O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.23
• IUPAC Name: tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1ccnc(Nc2cc([N+](=O)[O-])cc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)c3)n2)c1
• InChI: InChI=1S/C26H29N7O4/c1-16-5-7-27-22(9-16)30-23-13-18(33(35)36)12-21(29-23)17-6-8-28-24(10-17)31-14-20-11-19(31)15-32(20)25(34)37-26(2,3)4/h5-10,12-13,19-20H,11,14-15H2,1-4H3,(H,27,29,30)/t19-,20-/m0/s1
• InChIKey: GESJGVSYEOSBHY-PMACEKPBSA-N
• XLogP: 4.70
• TPSA: 126.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 123869820) is tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1ccnc(Nc2cc([N+](=O)[O-])cc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)c3)n2)c1.

What is the InChIKey of tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is GESJGVSYEOSBHY-PMACEKPBSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-16-5-7-27-22(9-16)30-23-13-18(33(35)36)12-21(29-23)17-6-8-28-24(10-17)31-14-20-11-19(31)15-32(20)25(34)37-26(2,3)4/h5-10,12-13,19-20H,11,14-15H2,1-4H3,(H,27,29,30)/t19-,20-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123869820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).