tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

C44H54ClN9O9 — CID 160706761

About tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (PubChem CID 160706761) has the molecular formula C44H54ClN9O9 and a molecular weight of 888.42 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
• PubChem CID: 160706761
• Molecular Formula: C44H54ClN9O9
• Molecular Weight: 888.42 g/mol
• Exact Mass: 887.37
• IUPAC Name: tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
• InChI: InChI=1S/C24H31N5O5.C20H23ClN4O4/c1-23(2,3)34-22(30)27-24(11-4-12-24)17-5-7-18(8-6-17)25-21-19(29(31)32)9-10-20(26-21)28-13-15-33-16-14-28;1-19(2,3)29-18(26)24-20(11-4-12-20)13-5-7-14(8-6-13)22-17-15(25(27)28)9-10-16(21)23-17/h5-10H,4,11-16H2,1-3H3,(H,25,26)(H,27,30);5-10H,4,11-12H2,1-3H3,(H,22,23)(H,24,26)
• InChIKey: RRIDJBFZSPQJPJ-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 225.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.42
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (CID 160706761) is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?

The InChIKey is RRIDJBFZSPQJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5.C20H23ClN4O4/c1-23(2,3)34-22(30)27-24(11-4-12-24)17-5-7-18(8-6-17)25-21-19(29(31)32)9-10-20(26-21)28-13-15-33-16-14-28;1-19(2,3)29-18(26)24-20(11-4-12-20)13-5-7-14(8-6-13)22-17-15(25(27)28)9-10-16(21)23-17/h5-10H,4,11-16H2,1-3H3,(H,25,26)(H,27,30);5-10H,4,11-12H2,1-3H3,(H,22,23)(H,24,26).

What are the key properties of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate has a molecular weight of 888.42 g/mol, XLogP of 9.76, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 160706761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).