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

C26H32N6O2 — CID 154598774

IUPAC7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)cc2cn1
InChIInChI=1S/C26H32N6O2/c1-25-8-5-9-26(2,31-25)14-18(13-25)32(4)23-7-6-20(29-30-23)19-10-17-15-28-21(24(34)27-3)11-16(17)12-22(19)33/h6-7,10-12,15,18,31,33H,5,8-9,13-14H2,1-4H3,(H,27,34)/t18?,25-,26+
InChIKeyMORKOUMBGOPYAW-QVSSVBRDSA-N
MW460.58 g/mol
LogP3.65
Rot. Bonds4

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

7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide (PubChem CID 154598774) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
PubChem CID154598774
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)cc2cn1
InChIInChI=1S/C26H32N6O2/c1-25-8-5-9-26(2,31-25)14-18(13-25)32(4)23-7-6-20(29-30-23)19-10-17-15-28-21(24(34)27-3)11-16(17)12-22(19)33/h6-7,10-12,15,18,31,33H,5,8-9,13-14H2,1-4H3,(H,27,34)/t18?,25-,26+
InChIKeyMORKOUMBGOPYAW-QVSSVBRDSA-N
XLogP3.65
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide (CID 154598774) is 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)cc2cn1.
What is the InChIKey of 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The InChIKey is MORKOUMBGOPYAW-QVSSVBRDSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-25-8-5-9-26(2,31-25)14-18(13-25)32(4)23-7-6-20(29-30-23)19-10-17-15-28-21(24(34)27-3)11-16(17)12-22(19)33/h6-7,10-12,15,18,31,33H,5,8-9,13-14H2,1-4H3,(H,27,34)/t18?,25-,26+.
What are the key properties of 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 154598774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).