N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C55H68N8O10S — CID 168760394

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760394) has the molecular formula C55H68N8O10S and a molecular weight of 1033.26 g/mol. Its IUPAC name is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760394
• Molecular Formula: C55H68N8O10S
• Molecular Weight: 1033.26 g/mol
• Exact Mass: 1032.48
• IUPAC Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(O)CC4)CO5)c(Oc4cc5cc[nH]c5nc4OC[C@H]4COCCN4)c3)CC2)C1
• InChI: InChI=1S/C55H68N8O10S/c1-34(2)41-7-4-5-8-42(41)45-9-6-21-62(45)39-29-55(30-39)17-22-61(23-18-55)38-10-11-43(47(26-38)73-49-25-36-14-19-57-51(36)59-53(49)72-32-37-31-70-24-20-56-37)52(64)60-74(68,69)40-27-46(63(66)67)50-48(28-40)71-33-44(58-50)35-12-15-54(3,65)16-13-35/h4-5,7-8,10-11,14,19,25-28,34-35,37,39,44-45,56,58,65H,6,9,12-13,15-18,20-24,29-33H2,1-3H3,(H,57,59)(H,60,64)/t35?,37-,44-,45+,54?/m1/s1
• InChIKey: ZGPILXFXVNPVNG-RTWXVKSLSA-N
• XLogP: 8.57
• TPSA: 222.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.26
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168760394) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(O)CC4)CO5)c(Oc4cc5cc[nH]c5nc4OC[C@H]4COCCN4)c3)CC2)C1.

What is the InChIKey of N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is ZGPILXFXVNPVNG-RTWXVKSLSA-N. The full InChI is InChI=1S/C55H68N8O10S/c1-34(2)41-7-4-5-8-42(41)45-9-6-21-62(45)39-29-55(30-39)17-22-61(23-18-55)38-10-11-43(47(26-38)73-49-25-36-14-19-57-51(36)59-53(49)72-32-37-31-70-24-20-56-37)52(64)60-74(68,69)40-27-46(63(66)67)50-48(28-40)71-33-44(58-50)35-12-15-54(3,65)16-13-35/h4-5,7-8,10-11,14,19,25-28,34-35,37,39,44-45,56,58,65H,6,9,12-13,15-18,20-24,29-33H2,1-3H3,(H,57,59)(H,60,64)/t35?,37-,44-,45+,54?/m1/s1.

What are the key properties of N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1033.26 g/mol, XLogP of 8.57, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-morpholin-3-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).