Tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate

C₅₅H₆₆N₁₀O₈ — CID 159007493

About Tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)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-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate (PubChem CID 159007493) has the molecular formula C₅₅H₆₆N₁₀O₈ and a molecular weight of 995.19 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate
• PubChem CID: 159007493
• Molecular Formula: C₅₅H₆₆N₁₀O₈
• Molecular Weight: 995.19 g/mol
• Exact Mass: 994.51
• IUPAC Name: tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(N5CCOCC5)nc43)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
• InChI: InChI=1S/C31H35N5O3.C24H31N5O5/c1-30(2,3)39-29(37)34-31(16-7-17-31)23-10-12-24(13-11-23)36-27(22-8-5-4-6-9-22)32-25-14-15-26(33-28(25)36)35-18-20-38-21-19-35;1-23(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/h4-6,8-15H,7,16-21H2,1-3H3,(H,34,37);5-10H,4,11-16H2,1-3H3,(H,25,26)(H,27,30)
• InChIKey: JSCHAWUBPFOEPW-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 200.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.19
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate?

The IUPAC name of Tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate (CID 159007493) is tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate.

What is the SMILES notation for Tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate?

The canonical SMILES for Tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(N5CCOCC5)nc43)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-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate?

The InChIKey is JSCHAWUBPFOEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3.C24H31N5O5/c1-30(2,3)39-29(37)34-31(16-7-17-31)23-10-12-24(13-11-23)36-27(22-8-5-4-6-9-22)32-25-14-15-26(33-28(25)36)35-18-20-38-21-19-35;1-23(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/h4-6,8-15H,7,16-21H2,1-3H3,(H,34,37);5-10H,4,11-16H2,1-3H3,(H,25,26)(H,27,30).

What are the key properties of Tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)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-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 995.19 g/mol, XLogP of 10.30, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-morpholin-4-yl-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 159007493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159007493 — identifiers, structure, computed properties (public domain)

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