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

C46H49ClN6O8S — CID 148868132

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-3-nitrophenyl]sulfonyl-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-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 148868132) has the molecular formula C46H49ClN6O8S and a molecular weight of 881.45 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-[2-[(2R)-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-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 148868132
• Molecular Formula: C46H49ClN6O8S
• Molecular Weight: 881.45 g/mol
• Exact Mass: 880.30
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2R)-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(CC[C@@H]2COCCO2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C46H49ClN6O8S/c47-35-6-2-31(3-7-35)41-27-46(14-1-15-46)16-12-34(41)29-51-18-20-52(21-19-51)36-8-11-40(43(25-36)61-38-24-33-13-17-48-44(33)49-28-38)45(54)50-62(57,58)39-10-5-32(42(26-39)53(55)56)4-9-37-30-59-22-23-60-37/h2-3,5-8,10-11,13,17,24-26,28,37H,1,4,9,12,14-16,18-23,27,29-30H2,(H,48,49)(H,50,54)/t37-/m1/s1
• InChIKey: PAPZUPNJBFYSKU-DIPNUNPCSA-N
• XLogP: 8.31
• TPSA: 169.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.45
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
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 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2R)-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-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 148868132) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2R)-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-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2R)-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-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2R)-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(CC[C@@H]2COCCO2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is PAPZUPNJBFYSKU-DIPNUNPCSA-N. The full InChI is InChI=1S/C46H49ClN6O8S/c47-35-6-2-31(3-7-35)41-27-46(14-1-15-46)16-12-34(41)29-51-18-20-52(21-19-51)36-8-11-40(43(25-36)61-38-24-33-13-17-48-44(33)49-28-38)45(54)50-62(57,58)39-10-5-32(42(26-39)53(55)56)4-9-37-30-59-22-23-60-37/h2-3,5-8,10-11,13,17,24-26,28,37H,1,4,9,12,14-16,18-23,27,29-30H2,(H,48,49)(H,50,54)/t37-/m1/s1.

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-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-3-nitrophenyl]sulfonyl-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-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 881.45 g/mol, XLogP of 8.31, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 148868132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).