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

C85H90Cl2N12O9 — CID 158349518

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

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 158349518) has the molecular formula C85H90Cl2N12O9 and a molecular weight of 1494.64 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 158349518
• Molecular Formula: C85H90Cl2N12O9
• Molecular Weight: 1494.64 g/mol
• Exact Mass: 1492.63
• IUPAC Name: tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(Cl)nc43)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Cc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1
• InChI: InChI=1S/C37H39N5O3.C27H27ClN4O2.C21H24ClN3O4/c1-36(2,3)45-35(43)40-37(19-8-20-37)28-13-15-29(16-14-28)42-33(26-9-5-4-6-10-26)39-32-18-17-31(38-34(32)42)27-11-7-12-30(25-27)41-21-23-44-24-22-41;1-26(2,3)34-25(33)31-27(16-7-17-27)19-10-12-20(13-11-19)32-23(18-8-5-4-6-9-18)29-21-14-15-22(28)30-24(21)32;1-20(2,3)29-19(26)24-21(11-4-12-21)15-7-5-14(6-8-15)13-16-17(25(27)28)9-10-18(22)23-16/h4-7,9-18,25H,8,19-24H2,1-3H3,(H,40,43);4-6,8-15H,7,16-17H2,1-3H3,(H,31,33);5-10H,4,11-13H2,1-3H3,(H,24,26)
• InChIKey: GSDJFLZWJARSEF-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 244.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.64
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 158349518) is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(Cl)nc43)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Cc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is GSDJFLZWJARSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3.C27H27ClN4O2.C21H24ClN3O4/c1-36(2,3)45-35(43)40-37(19-8-20-37)28-13-15-29(16-14-28)42-33(26-9-5-4-6-10-26)39-32-18-17-31(38-34(32)42)27-11-7-12-30(25-27)41-21-23-44-24-22-41;1-26(2,3)34-25(33)31-27(16-7-17-27)19-10-12-20(13-11-19)32-23(18-8-5-4-6-9-18)29-21-14-15-22(28)30-24(21)32;1-20(2,3)29-19(26)24-21(11-4-12-21)15-7-5-14(6-8-15)13-16-17(25(27)28)9-10-18(22)23-16/h4-7,9-18,25H,8,19-24H2,1-3H3,(H,40,43);4-6,8-15H,7,16-17H2,1-3H3,(H,31,33);5-10H,4,11-13H2,1-3H3,(H,24,26).

What are the key properties of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 1494.64 g/mol, XLogP of 19.28, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 158349518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).