[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C23H32BClN4O3 — CID 167388998

IUPAC[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3B(C)O)nn1
InChIInChI=1S/C23H32BClN4O3/c1-22-10-11-23(2,29(22)24(3)30)14-17(13-22)28(4)21-9-8-19(26-27-21)18-7-6-16(25)12-20(18)32-15-31-5/h6-9,12,17,30H,10-11,13-15H2,1-5H3/t17?,22-,23+
InChIKeyJIBKAVKXMLOOEZ-FKWVHYFSSA-N
MW458.80 g/mol
LogP4.10
Rot. Bonds7

About [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 167388998) has the molecular formula C23H32BClN4O3 and a molecular weight of 458.80 g/mol. Its IUPAC name is [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID167388998
Molecular FormulaC23H32BClN4O3
Molecular Weight458.80 g/mol
Exact Mass458.23
IUPAC Name[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3B(C)O)nn1
InChIInChI=1S/C23H32BClN4O3/c1-22-10-11-23(2,29(22)24(3)30)14-17(13-22)28(4)21-9-8-19(26-27-21)18-7-6-16(25)12-20(18)32-15-31-5/h6-9,12,17,30H,10-11,13-15H2,1-5H3/t17?,22-,23+
InChIKeyJIBKAVKXMLOOEZ-FKWVHYFSSA-N
XLogP4.10
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 167388998) is [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is COCOc1cc(Cl)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3B(C)O)nn1.
What is the InChIKey of [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is JIBKAVKXMLOOEZ-FKWVHYFSSA-N. The full InChI is InChI=1S/C23H32BClN4O3/c1-22-10-11-23(2,29(22)24(3)30)14-17(13-22)28(4)21-9-8-19(26-27-21)18-7-6-16(25)12-20(18)32-15-31-5/h6-9,12,17,30H,10-11,13-15H2,1-5H3/t17?,22-,23+.
What are the key properties of [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 458.80 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 167388998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).