4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine

C37H39BrClN9O5 — CID 158925150

IUPAC4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESClc1cnc2nc(-c3ccc(OCCN4CCCCC4)cc3)[nH]c2c1.O=[N+]([O-])c1cc(-c2nc3ncc(Br)cc3[nH]2)ccc1OCCN1CCOCC1
InChIInChI=1S/C19H21ClN4O.C18H18BrN5O4/c20-15-12-17-19(21-13-15)23-18(22-17)14-4-6-16(7-5-14)25-11-10-24-8-2-1-3-9-24;19-13-10-14-18(20-11-13)22-17(21-14)12-1-2-16(15(9-12)24(25)26)28-8-5-23-3-6-27-7-4-23/h4-7,12-13H,1-3,8-11H2,(H,21,22,23);1-2,9-11H,3-8H2,(H,20,21,22)
InChIKeyJIIPAQGMTNSKPD-UHFFFAOYSA-N
MW805.13 g/mol
LogP7.15
Rot. Bonds11

About 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine

4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 158925150) has the molecular formula C37H39BrClN9O5 and a molecular weight of 805.13 g/mol. Its IUPAC name is 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID158925150
Molecular FormulaC37H39BrClN9O5
Molecular Weight805.13 g/mol
Exact Mass803.19
IUPAC Name4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESClc1cnc2nc(-c3ccc(OCCN4CCCCC4)cc3)[nH]c2c1.O=[N+]([O-])c1cc(-c2nc3ncc(Br)cc3[nH]2)ccc1OCCN1CCOCC1
InChIInChI=1S/C19H21ClN4O.C18H18BrN5O4/c20-15-12-17-19(21-13-15)23-18(22-17)14-4-6-16(7-5-14)25-11-10-24-8-2-1-3-9-24;19-13-10-14-18(20-11-13)22-17(21-14)12-1-2-16(15(9-12)24(25)26)28-8-5-23-3-6-27-7-4-23/h4-7,12-13H,1-3,8-11H2,(H,21,22,23);1-2,9-11H,3-8H2,(H,20,21,22)
InChIKeyJIIPAQGMTNSKPD-UHFFFAOYSA-N
XLogP7.15
TPSA160.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.13
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine (CID 158925150) is 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine is Clc1cnc2nc(-c3ccc(OCCN4CCCCC4)cc3)[nH]c2c1.O=[N+]([O-])c1cc(-c2nc3ncc(Br)cc3[nH]2)ccc1OCCN1CCOCC1.
What is the InChIKey of 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is JIIPAQGMTNSKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O.C18H18BrN5O4/c20-15-12-17-19(21-13-15)23-18(22-17)14-4-6-16(7-5-14)25-11-10-24-8-2-1-3-9-24;19-13-10-14-18(20-11-13)22-17(21-14)12-1-2-16(15(9-12)24(25)26)28-8-5-23-3-6-27-7-4-23/h4-7,12-13H,1-3,8-11H2,(H,21,22,23);1-2,9-11H,3-8H2,(H,20,21,22).
What are the key properties of 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 805.13 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 158925150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).