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

C48H52ClN7O8S — CID 137356060

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]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-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 137356060) has the molecular formula C48H52ClN7O8S and a molecular weight of 922.50 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-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]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-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 137356060
• Molecular Formula: C48H52ClN7O8S
• Molecular Weight: 922.50 g/mol
• Exact Mass: 921.33
• 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-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)C1=CC2C(=O)N(CC3CCOCC3)CC2C([N+](=O)[O-])=C1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C48H52ClN7O8S/c49-35-4-2-32(3-5-35)41-26-48(12-1-13-48)14-8-34(41)29-53-16-18-54(19-17-53)36-6-7-39(44(23-36)64-37-22-33-9-15-50-45(33)51-27-37)46(57)52-65(61,62)38-24-40-42(43(25-38)56(59)60)30-55(47(40)58)28-31-10-20-63-21-11-31/h2-7,9,15,22-25,27,31,40,42H,1,8,10-14,16-21,26,28-30H2,(H,50,51)(H,52,57)
• InChIKey: TUZSFIRMUGKGLS-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 180.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.50
LogP ≤ 5	7.56
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-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]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-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 137356060) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]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-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]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-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)C1=CC2C(=O)N(CC3CCOCC3)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-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is TUZSFIRMUGKGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52ClN7O8S/c49-35-4-2-32(3-5-35)41-26-48(12-1-13-48)14-8-34(41)29-53-16-18-54(19-17-53)36-6-7-39(44(23-36)64-37-22-33-9-15-50-45(33)51-27-37)46(57)52-65(61,62)38-24-40-42(43(25-38)56(59)60)30-55(47(40)58)28-31-10-20-63-21-11-31/h2-7,9,15,22-25,27,31,40,42H,1,8,10-14,16-21,26,28-30H2,(H,50,51)(H,52,57).

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-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]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-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 922.50 g/mol, XLogP of 7.56, 12 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-[[7-nitro-2-(oxan-4-ylmethyl)-3-oxo-3a,7a-dihydro-1H-isoindol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 137356060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).