5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide

C₄₆H₅₂N₈O₆S — CID 155217046

About 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide

5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide (PubChem CID 155217046) has the molecular formula C₄₆H₅₂N₈O₆S and a molecular weight of 845.04 g/mol. Its IUPAC name is 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide
• PubChem CID: 155217046
• Molecular Formula: C₄₆H₅₂N₈O₆S
• Molecular Weight: 845.04 g/mol
• Exact Mass: 844.37
• IUPAC Name: 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide
• SMILES: Cc1ccc(C2=C(CN3CCN(c4cnc(C(=O)NS(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC3(CCC3)C2)cc1
• InChI: InChI=1S/C46H52N8O6S/c1-31-3-5-33(6-4-31)39-26-46(13-2-14-46)15-9-35(39)30-52-17-19-53(20-18-52)36-24-42(60-37-23-34-10-16-47-44(34)50-29-37)43(49-28-36)45(55)51-61(58)38-7-8-40(41(25-38)54(56)57)48-27-32-11-21-59-22-12-32/h3-8,10,16,23-25,28-29,32,48H,2,9,11-15,17-22,26-27,30H2,1H3,(H,47,50)(H,51,55)
• InChIKey: RSDKOVSQQPADBF-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 167.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.04
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The IUPAC name of 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide (CID 155217046) is 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide is Cc1ccc(C2=C(CN3CCN(c4cnc(C(=O)NS(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC3(CCC3)C2)cc1.

What is the InChIKey of 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The InChIKey is RSDKOVSQQPADBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O6S/c1-31-3-5-33(6-4-31)39-26-46(13-2-14-46)15-9-35(39)30-52-17-19-53(20-18-52)36-24-42(60-37-23-34-10-16-47-44(34)50-29-37)43(49-28-36)45(55)51-61(58)38-7-8-40(41(25-38)54(56)57)48-27-32-11-21-59-22-12-32/h3-8,10,16,23-25,28-29,32,48H,2,9,11-15,17-22,26-27,30H2,1H3,(H,47,50)(H,51,55).

What are the key properties of 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide has a molecular weight of 845.04 g/mol, XLogP of 8.19, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[8-(4-methylphenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfinyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide is sourced from PubChem (CID 155217046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155217046 — identifiers, structure, computed properties (public domain)

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