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

C47H54N8O8S — CID 168760029

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

N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760029) has the molecular formula C47H54N8O8S and a molecular weight of 891.06 g/mol. Its IUPAC name is N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760029
• Molecular Formula: C47H54N8O8S
• Molecular Weight: 891.06 g/mol
• Exact Mass: 890.38
• IUPAC Name: N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c5c(n4)OC[C@H](C4CCOCC4)N5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C47H54N8O8S/c1-29(2)35-6-3-4-7-36(35)39-8-5-17-54(39)33-25-47(26-33)14-18-53(19-15-47)32-9-10-37(41(23-32)63-34-22-31-11-16-48-44(31)49-27-34)45(56)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/h3-4,6-7,9-11,16,22-24,27,29-30,33,38-39,50H,5,8,12-15,17-21,25-26,28H2,1-2H3,(H,48,49)(H,52,56)/t38-,39+/m1/s1
• InChIKey: DOLPBOZYFRPHHZ-RGULYWFUSA-N
• XLogP: 8.09
• 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	891.06
LogP ≤ 5	8.09
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 N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760029) is N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c5c(n4)OC[C@H](C4CCOCC4)N5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

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

The InChIKey is DOLPBOZYFRPHHZ-RGULYWFUSA-N. The full InChI is InChI=1S/C47H54N8O8S/c1-29(2)35-6-3-4-7-36(35)39-8-5-17-54(39)33-25-47(26-33)14-18-53(19-15-47)32-9-10-37(41(23-32)63-34-22-31-11-16-48-44(31)49-27-34)45(56)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/h3-4,6-7,9-11,16,22-24,27,29-30,33,38-39,50H,5,8,12-15,17-21,25-26,28H2,1-2H3,(H,48,49)(H,52,56)/t38-,39+/m1/s1.

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

N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 891.06 g/mol, XLogP of 8.09, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-8-nitro-2-(oxan-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168760029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).