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

C49H57N7O7S — CID 155600802

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

4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600802) has the molecular formula C49H57N7O7S and a molecular weight of 888.10 g/mol. Its IUPAC name is 4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600802
• Molecular Formula: C49H57N7O7S
• Molecular Weight: 888.10 g/mol
• Exact Mass: 887.40
• IUPAC Name: 4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)C1c1ccccc1C1CC1
• InChI: InChI=1S/C49H57N7O7S/c1-48(2)16-22-55(45(48)40-6-4-3-5-39(40)33-7-8-33)36-28-49(29-36)17-20-54(21-18-49)35-9-11-41(44(26-35)63-37-25-34-13-19-50-46(34)52-31-37)47(57)53-64(60,61)38-10-12-42(43(27-38)56(58)59)51-30-32-14-23-62-24-15-32/h3-6,9-13,19,25-27,31-33,36,45,51H,7-8,14-18,20-24,28-30H2,1-2H3,(H,50,52)(H,53,57)
• InChIKey: RHBZHVLCNZBJLZ-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.10
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
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-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600802) is 4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)C1c1ccccc1C1CC1.

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

The InChIKey is RHBZHVLCNZBJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N7O7S/c1-48(2)16-22-55(45(48)40-6-4-3-5-39(40)33-7-8-33)36-28-49(29-36)17-20-54(21-18-49)35-9-11-41(44(26-35)63-37-25-34-13-19-50-46(34)52-31-37)47(57)53-64(60,61)38-10-12-42(43(27-38)56(58)59)51-30-32-14-23-62-24-15-32/h3-6,9-13,19,25-27,31-33,36,45,51H,7-8,14-18,20-24,28-30H2,1-2H3,(H,50,52)(H,53,57).

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

4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 888.10 g/mol, XLogP of 9.32, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).