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

C26H36N6O5 — CID 71142503

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

tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142503) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
• PubChem CID: 71142503
• Molecular Formula: C26H36N6O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.27
• IUPAC Name: tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(NCCN4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
• InChI: InChI=1S/C26H36N6O5/c1-25(2,3)37-24(33)30-26(11-4-12-26)19-5-7-20(8-6-19)28-23-21(32(34)35)9-10-22(29-23)27-13-14-31-15-17-36-18-16-31/h5-10H,4,11-18H2,1-3H3,(H,30,33)(H2,27,28,29)
• InChIKey: MPUSRNSGRZFDLR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 130.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
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 N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (CID 71142503) is tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(NCCN4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1.

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

The InChIKey is MPUSRNSGRZFDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-25(2,3)37-24(33)30-26(11-4-12-26)19-5-7-20(8-6-19)28-23-21(32(34)35)9-10-22(29-23)27-13-14-31-15-17-36-18-16-31/h5-10H,4,11-18H2,1-3H3,(H,30,33)(H2,27,28,29).

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

tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).