4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H50ClN7O7S — CID 155217048

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155217048) has the molecular formula C47H50ClN7O7S and a molecular weight of 892.48 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155217048
• Molecular Formula: C47H50ClN7O7S
• Molecular Weight: 892.48 g/mol
• Exact Mass: 891.32
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)C1=CC2C(=O)N(C3CCOCC3)CC2C([N+](=O)[O-])=C1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C47H50ClN7O7S/c48-33-4-2-30(3-5-33)40-26-47(12-1-13-47)14-8-32(40)28-52-16-18-53(19-17-52)35-6-7-38(43(23-35)62-36-22-31-9-15-49-44(31)50-27-36)45(56)51-63(60)37-24-39-41(42(25-37)55(58)59)29-54(46(39)57)34-10-20-61-21-11-34/h2-7,9,15,22-25,27,34,39,41H,1,8,10-14,16-21,26,28-29H2,(H,49,50)(H,51,56)
• InChIKey: PYYNKTVDMGKEKT-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 163.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.48
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155217048) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)C1=CC2C(=O)N(C3CCOCC3)CC2C([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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is PYYNKTVDMGKEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50ClN7O7S/c48-33-4-2-30(3-5-33)40-26-47(12-1-13-47)14-8-32(40)28-52-16-18-53(19-17-52)35-6-7-38(43(23-35)62-36-22-31-9-15-49-44(31)50-27-36)45(56)51-63(60)37-24-39-41(42(25-37)55(58)59)29-54(46(39)57)34-10-20-61-21-11-34/h2-7,9,15,22-25,27,34,39,41H,1,8,10-14,16-21,26,28-29H2,(H,49,50)(H,51,56).

What are the key properties of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 892.48 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-[[7-nitro-2-(oxan-4-yl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155217048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).