7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide

C25H30N6O2 — CID 154598987

IUPAC7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)cc2cn1
InChIInChI=1S/C25H30N6O2/c1-24-7-8-25(2,30-24)13-17(12-24)31(4)22-6-5-19(28-29-22)18-9-16-14-27-20(23(33)26-3)10-15(16)11-21(18)32/h5-6,9-11,14,17,30,32H,7-8,12-13H2,1-4H3,(H,26,33)/t17?,24-,25+
InChIKeyFIVOCHMYVZWEGV-NPLQWPCOSA-N
MW446.56 g/mol
LogP3.26
Rot. Bonds4

About 7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide

7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide (PubChem CID 154598987) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
PubChem CID154598987
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)cc2cn1
InChIInChI=1S/C25H30N6O2/c1-24-7-8-25(2,30-24)13-17(12-24)31(4)22-6-5-19(28-29-22)18-9-16-14-27-20(23(33)26-3)10-15(16)11-21(18)32/h5-6,9-11,14,17,30,32H,7-8,12-13H2,1-4H3,(H,26,33)/t17?,24-,25+
InChIKeyFIVOCHMYVZWEGV-NPLQWPCOSA-N
XLogP3.26
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide (CID 154598987) is 7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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)CC[C@](C)(C4)N5)nn3)cc2cn1.
What is the InChIKey of 7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The InChIKey is FIVOCHMYVZWEGV-NPLQWPCOSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-24-7-8-25(2,30-24)13-17(12-24)31(4)22-6-5-19(28-29-22)18-9-16-14-27-20(23(33)26-3)10-15(16)11-21(18)32/h5-6,9-11,14,17,30,32H,7-8,12-13H2,1-4H3,(H,26,33)/t17?,24-,25+.
What are the key properties of 7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
7-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 3.26, 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-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 154598987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).