4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H47ClN6O9S — CID 152891388

About 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 152891388) has the molecular formula C45H47ClN6O9S and a molecular weight of 883.42 g/mol. Its IUPAC name is 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 152891388
• Molecular Formula: C45H47ClN6O9S
• Molecular Weight: 883.42 g/mol
• Exact Mass: 882.28
• IUPAC Name: 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(CCC2COCCO2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CC3)COC4)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C45H47ClN6O9S/c46-34-5-1-30(2-6-34)40-24-45(28-59-29-45)13-11-33(40)26-50-15-17-51(18-16-50)35-7-10-39(42(22-35)61-37-21-32-12-14-47-43(32)48-25-37)44(53)49-62(56,57)38-9-4-31(41(23-38)52(54)55)3-8-36-27-58-19-20-60-36/h1-2,4-7,9-10,12,14,21-23,25,36H,3,8,11,13,15-20,24,26-29H2,(H,47,48)(H,49,53)
• InChIKey: UDNCKAYWKFACCY-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 178.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.42
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 152891388) is 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(CCC2COCCO2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CC3)COC4)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is UDNCKAYWKFACCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClN6O9S/c46-34-5-1-30(2-6-34)40-24-45(28-59-29-45)13-11-33(40)26-50-15-17-51(18-16-50)35-7-10-39(42(22-35)61-37-21-32-12-14-47-43(32)48-25-37)44(53)49-62(56,57)38-9-4-31(41(23-38)52(54)55)3-8-36-27-58-19-20-60-36/h1-2,4-7,9-10,12,14,21-23,25,36H,3,8,11,13,15-20,24,26-29H2,(H,47,48)(H,49,53).

What are the key properties of 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 883.42 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-(1,4-dioxan-2-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 152891388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).