4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H55N9O7S — CID 168760455

About 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760455) has the molecular formula C47H55N9O7S and a molecular weight of 890.08 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760455
• Molecular Formula: C47H55N9O7S
• Molecular Weight: 890.08 g/mol
• Exact Mass: 889.39
• IUPAC Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)[C@@H](c2ccccc2C2CC2)C1
• InChI: InChI=1S/C47H55N9O7S/c1-53-18-19-55(42(30-53)39-5-3-2-4-38(39)32-6-7-32)35-25-47(26-35)13-16-54(17-14-47)34-8-9-40(43(23-34)63-36-22-33-10-15-48-44(33)50-28-36)46(57)52-64(60,61)37-24-41(56(58)59)45(51-29-37)49-27-31-11-20-62-21-12-31/h2-5,8-10,15,22-24,28-29,31-32,35,42H,6-7,11-14,16-21,25-27,30H2,1H3,(H,48,50)(H,49,51)(H,52,57)/t42-/m1/s1
• InChIKey: XOIHOHCQQDAWHC-HUESYALOSA-N
• XLogP: 7.23
• TPSA: 188.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.08
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760455) is 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)[C@@H](c2ccccc2C2CC2)C1.

What is the InChIKey of 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is XOIHOHCQQDAWHC-HUESYALOSA-N. The full InChI is InChI=1S/C47H55N9O7S/c1-53-18-19-55(42(30-53)39-5-3-2-4-38(39)32-6-7-32)35-25-47(26-35)13-16-54(17-14-47)34-8-9-40(43(23-34)63-36-22-33-10-15-48-44(33)50-28-36)46(57)52-64(60,61)37-24-41(56(58)59)45(51-29-37)49-27-31-11-20-62-21-12-31/h2-5,8-10,15,22-24,28-29,31-32,35,42H,6-7,11-14,16-21,25-27,30H2,1H3,(H,48,50)(H,49,51)(H,52,57)/t42-/m1/s1.

What are the key properties of 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 890.08 g/mol, XLogP of 7.23, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168760455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).