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

C₂₇H₃₃N₅O₂ — CID 155091876

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

7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide (PubChem CID 155091876) has the molecular formula C₂₇H₃₃N₅O₂ and a molecular weight of 459.59 g/mol. Its IUPAC name is 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
• PubChem CID: 155091876
• Molecular Formula: C₂₇H₃₃N₅O₂
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
• SMILES: CNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)cc2cn1
• InChI: InChI=1S/C27H33N5O2/c1-26-8-5-9-27(2,16-26)14-19(13-26)32(4)24-7-6-21(30-31-24)20-10-18-15-29-22(25(34)28-3)11-17(18)12-23(20)33/h6-7,10-12,15,19,33H,5,8-9,13-14,16H2,1-4H3,(H,28,34)/t19?,26-,27+
• InChIKey: HYJZEBIABDIOCF-QYCURKDESA-N
• XLogP: 4.94
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?

The IUPAC name of 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide (CID 155091876) is 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide.

What is the SMILES notation for 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?

The canonical SMILES for 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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)C5)nn3)cc2cn1.

What is the InChIKey of 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?

The InChIKey is HYJZEBIABDIOCF-QYCURKDESA-N. The full InChI is InChI=1S/C27H33N5O2/c1-26-8-5-9-27(2,16-26)14-19(13-26)32(4)24-7-6-21(30-31-24)20-10-18-15-29-22(25(34)28-3)11-17(18)12-23(20)33/h6-7,10-12,15,19,33H,5,8-9,13-14,16H2,1-4H3,(H,28,34)/t19?,26-,27+.

What are the key properties of 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?

7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 155091876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155091876 — identifiers, structure, computed properties (public domain)

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