4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H56N8O7S — CID 168760198

About 4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760198) has the molecular formula C48H56N8O7S and a molecular weight of 889.09 g/mol. Its IUPAC name is 4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-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-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760198
• Molecular Formula: C48H56N8O7S
• Molecular Weight: 889.09 g/mol
• Exact Mass: 888.40
• IUPAC Name: 4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1cnc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CCC(N4CCC[C@H]4c4ccccc4C4CC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C48H56N8O7S/c57-47(53-64(60,61)38-28-43(56(58)59)46(52-31-38)50-29-32-14-24-62-25-15-32)41-10-9-36(27-44(41)63-37-26-34-13-20-49-45(34)51-30-37)54-22-18-48(19-23-54)16-11-35(12-17-48)55-21-3-6-42(55)40-5-2-1-4-39(40)33-7-8-33/h1-2,4-5,9-10,13,20,26-28,30-33,35,42H,3,6-8,11-12,14-19,21-25,29H2,(H,49,51)(H,50,52)(H,53,57)/t42-/m0/s1
• InChIKey: DIHNBWGPDKNMEO-WBCKFURZSA-N
• XLogP: 8.86
• TPSA: 184.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.09
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-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-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760198) is 4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-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-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-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-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1cnc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CCC(N4CCC[C@H]4c4ccccc4C4CC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is DIHNBWGPDKNMEO-WBCKFURZSA-N. The full InChI is InChI=1S/C48H56N8O7S/c57-47(53-64(60,61)38-28-43(56(58)59)46(52-31-38)50-29-32-14-24-62-25-15-32)41-10-9-36(27-44(41)63-37-26-34-13-20-49-45(34)51-30-37)54-22-18-48(19-23-54)16-11-35(12-17-48)55-21-3-6-42(55)40-5-2-1-4-39(40)33-7-8-33/h1-2,4-5,9-10,13,20,26-28,30-33,35,42H,3,6-8,11-12,14-19,21-25,29H2,(H,49,51)(H,50,52)(H,53,57)/t42-/m0/s1.

What are the key properties of 4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-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 889.09 g/mol, XLogP of 8.86, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-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 168760198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).