7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide

C26H32N6O3 — CID 155407392

IUPAC7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5O)nn3)c(O)cc2n1
InChIInChI=1S/C26H32N6O3/c1-25-10-5-11-26(2,32(25)35)15-17(14-25)31(4)23-9-8-19(29-30-23)18-12-16-6-7-20(24(34)27-3)28-21(16)13-22(18)33/h6-9,12-13,17,33,35H,5,10-11,14-15H2,1-4H3,(H,27,34)/t17?,25-,26+
InChIKeyMMEGWYWDLKNMEF-SOMFESITSA-N
MW476.58 g/mol
LogP3.75
Rot. Bonds4

About 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide

7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide (PubChem CID 155407392) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide.

Molecular Properties

Compound Name7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide
PubChem CID155407392
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5O)nn3)c(O)cc2n1
InChIInChI=1S/C26H32N6O3/c1-25-10-5-11-26(2,32(25)35)15-17(14-25)31(4)23-9-8-19(29-30-23)18-12-16-6-7-20(24(34)27-3)28-21(16)13-22(18)33/h6-9,12-13,17,33,35H,5,10-11,14-15H2,1-4H3,(H,27,34)/t17?,25-,26+
InChIKeyMMEGWYWDLKNMEF-SOMFESITSA-N
XLogP3.75
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide?
The IUPAC name of 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide (CID 155407392) is 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide.
What is the SMILES notation for 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide?
The canonical SMILES for 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide is CNC(=O)c1ccc2cc(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5O)nn3)c(O)cc2n1.
What is the InChIKey of 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide?
The InChIKey is MMEGWYWDLKNMEF-SOMFESITSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-25-10-5-11-26(2,32(25)35)15-17(14-25)31(4)23-9-8-19(29-30-23)18-12-16-6-7-20(24(34)27-3)28-21(16)13-22(18)33/h6-9,12-13,17,33,35H,5,10-11,14-15H2,1-4H3,(H,27,34)/t17?,25-,26+.
What are the key properties of 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide?
7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-[6-[[(1S,5R)-9-hydroxy-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 155407392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).