tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate

C28H30Cl2N8O6 — CID 139968394

About tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate

tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate (PubChem CID 139968394) has the molecular formula C28H30Cl2N8O6 and a molecular weight of 645.50 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate
• PubChem CID: 139968394
• Molecular Formula: C28H30Cl2N8O6
• Molecular Weight: 645.50 g/mol
• Exact Mass: 644.17
• IUPAC Name: tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(=O)N(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)cc2-c2ccc(Cl)cc2Cl)C1=O
• InChI: InChI=1S/C28H30Cl2N8O6/c1-28(2,3)44-27(41)35-19-6-9-24(39)37(26(19)40)21-14-34-23(13-17(21)16-5-4-15(29)12-18(16)30)33-11-10-32-22-8-7-20(38(42)43)25(31)36-22/h4-5,7-8,12-14,19H,6,9-11H2,1-3H3,(H,33,34)(H,35,41)(H3,31,32,36)
• InChIKey: COGCUVOUYUYVGP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 194.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.50
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate (CID 139968394) is tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCC(=O)N(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)cc2-c2ccc(Cl)cc2Cl)C1=O.

What is the InChIKey of tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate?

The InChIKey is COGCUVOUYUYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N8O6/c1-28(2,3)44-27(41)35-19-6-9-24(39)37(26(19)40)21-14-34-23(13-17(21)16-5-4-15(29)12-18(16)30)33-11-10-32-22-8-7-20(38(42)43)25(31)36-22/h4-5,7-8,12-14,19H,6,9-11H2,1-3H3,(H,33,34)(H,35,41)(H3,31,32,36).

What are the key properties of tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate?

tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate has a molecular weight of 645.50 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)-3-pyridinyl]-2,6-dioxopiperidin-3-yl]carbamate is sourced from PubChem (CID 139968394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).