tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid

C30H36N6O5 — CID 71143901

About tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (PubChem CID 71143901) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
• PubChem CID: 71143901
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1(c2ccc(Nc3nc(Nc4ccccc4N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
• InChI: InChI=1S/C30H36N6O5/c1-29(2,3)35(28(37)38)30(15-6-16-30)21-9-11-22(12-10-21)31-27-25(36(39)40)13-14-26(33-27)32-23-7-4-5-8-24(23)34-17-19-41-20-18-34/h4-5,7-14H,6,15-20H2,1-3H3,(H,37,38)(H2,31,32,33)
• InChIKey: RKGVNWUIIOEAPC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 133.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid?

The IUPAC name of tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid (CID 71143901) is tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid.

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

The canonical SMILES for tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(Nc3nc(Nc4ccccc4N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1.

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

The InChIKey is RKGVNWUIIOEAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-29(2,3)35(28(37)38)30(15-6-16-30)21-9-11-22(12-10-21)31-27-25(36(39)40)13-14-26(33-27)32-23-7-4-5-8-24(23)34-17-19-41-20-18-34/h4-5,7-14H,6,15-20H2,1-3H3,(H,37,38)(H2,31,32,33).

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

tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid has a molecular weight of 560.66 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[4-[[6-(2-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 71143901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).