6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide

C23H27N5O3 — CID 160636221

IUPAC6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide
SMILESCNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@H]5CCC[C@H](C4)N5)nn3)cc2o1
InChIInChI=1S/C23H27N5O3/c1-24-23(30)21-9-13-8-19(29)17(12-20(13)31-21)18-6-7-22(27-26-18)28(2)16-10-14-4-3-5-15(11-16)25-14/h6-9,12,14-16,25,29H,3-5,10-11H2,1-2H3,(H,24,30)/t14-,15-/m1/s1
InChIKeyRIOLGYCPDNMABJ-HUUCEWRRSA-N
MW421.50 g/mol
LogP3.06
Rot. Bonds4

About 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide

6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide (PubChem CID 160636221) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide
PubChem CID160636221
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide
SMILESCNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@H]5CCC[C@H](C4)N5)nn3)cc2o1
InChIInChI=1S/C23H27N5O3/c1-24-23(30)21-9-13-8-19(29)17(12-20(13)31-21)18-6-7-22(27-26-18)28(2)16-10-14-4-3-5-15(11-16)25-14/h6-9,12,14-16,25,29H,3-5,10-11H2,1-2H3,(H,24,30)/t14-,15-/m1/s1
InChIKeyRIOLGYCPDNMABJ-HUUCEWRRSA-N
XLogP3.06
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide (CID 160636221) is 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide is CNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@H]5CCC[C@H](C4)N5)nn3)cc2o1.
What is the InChIKey of 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide?
The InChIKey is RIOLGYCPDNMABJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-24-23(30)21-9-13-8-19(29)17(12-20(13)31-21)18-6-7-22(27-26-18)28(2)16-10-14-4-3-5-15(11-16)25-14/h6-9,12,14-16,25,29H,3-5,10-11H2,1-2H3,(H,24,30)/t14-,15-/m1/s1.
What are the key properties of 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide?
6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 160636221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).