4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H52N8O8S — CID 168760300

About 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760300) has the molecular formula C47H52N8O8S and a molecular weight of 889.05 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760300
• Molecular Formula: C47H52N8O8S
• Molecular Weight: 889.05 g/mol
• Exact Mass: 888.36
• IUPAC Name: 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c2c(n1)OC[C@H](C1CCOCC1)N2)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C47H52N8O8S/c56-45(52-64(59,60)42-24-40(55(57)58)43-46(51-42)62-28-38(50-43)30-12-20-61-21-13-30)37-10-9-32(23-41(37)63-34-22-31-11-16-48-44(31)49-27-34)53-18-14-47(15-19-53)25-33(26-47)54-17-3-6-39(54)36-5-2-1-4-35(36)29-7-8-29/h1-2,4-5,9-11,16,22-24,27,29-30,33,38-39,50H,3,6-8,12-15,17-21,25-26,28H2,(H,48,49)(H,52,56)/t38-,39-/m1/s1
• InChIKey: YJAOVDFFBPKAIX-LJEWAXOPSA-N
• XLogP: 7.84
• TPSA: 194.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.05
LogP ≤ 5	7.84
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-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760300) is 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c2c(n1)OC[C@H](C1CCOCC1)N2)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is YJAOVDFFBPKAIX-LJEWAXOPSA-N. The full InChI is InChI=1S/C47H52N8O8S/c56-45(52-64(59,60)42-24-40(55(57)58)43-46(51-42)62-28-38(50-43)30-12-20-61-21-13-30)37-10-9-32(23-41(37)63-34-22-31-11-16-48-44(31)49-27-34)53-18-14-47(15-19-53)25-33(26-47)54-17-3-6-39(54)36-5-2-1-4-35(36)29-7-8-29/h1-2,4-5,9-11,16,22-24,27,29-30,33,38-39,50H,3,6-8,12-15,17-21,25-26,28H2,(H,48,49)(H,52,56)/t38-,39-/m1/s1.

What are the key properties of 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 889.05 g/mol, XLogP of 7.84, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168760300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).