4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C41H38ClN7O4S — CID 166764522

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 166764522) has the molecular formula C41H38ClN7O4S and a molecular weight of 760.32 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 166764522
• Molecular Formula: C41H38ClN7O4S
• Molecular Weight: 760.32 g/mol
• Exact Mass: 759.24
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: N#Cc1ccc(SNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC5(CCC5)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C41H38ClN7O4S/c42-31-5-2-27(3-6-31)36-23-41(12-1-13-41)14-10-30(36)26-47-16-18-48(19-17-47)32-7-9-35(38(21-32)53-33-20-28-11-15-44-39(28)45-25-33)40(50)46-54-34-8-4-29(24-43)37(22-34)49(51)52/h2-9,11,15,20-22,25H,1,10,12-14,16-19,23,26H2,(H,44,45)(H,46,50)
• InChIKey: SJHGCVFTXJSPCK-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 140.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.32
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 166764522) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is N#Cc1ccc(SNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC5(CCC5)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is SJHGCVFTXJSPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN7O4S/c42-31-5-2-27(3-6-31)36-23-41(12-1-13-41)14-10-30(36)26-47-16-18-48(19-17-47)32-7-9-35(38(21-32)53-33-20-28-11-15-44-39(28)45-25-33)40(50)46-54-34-8-4-29(24-43)37(22-34)49(51)52/h2-9,11,15,20-22,25H,1,10,12-14,16-19,23,26H2,(H,44,45)(H,46,50).

What are the key properties of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 760.32 g/mol, XLogP of 9.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-(4-cyano-3-nitrophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 166764522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).