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

C56H70N8O9S — CID 168760721

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760721) has the molecular formula C56H70N8O9S and a molecular weight of 1031.29 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760721
• Molecular Formula: C56H70N8O9S
• Molecular Weight: 1031.29 g/mol
• Exact Mass: 1030.50
• IUPAC Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-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]4CCCN4C)c3)CC2)C1
• InChI: InChI=1S/C56H70N8O9S/c1-35(2)42-10-5-6-11-43(42)46-12-8-24-63(46)40-31-56(32-40)20-25-62(26-21-56)38-13-14-44(48(28-38)73-50-27-37-17-22-57-52(37)59-54(50)72-33-39-9-7-23-61(39)4)53(65)60-74(69,70)41-29-47(64(67)68)51-49(30-41)71-34-45(58-51)36-15-18-55(3,66)19-16-36/h5-6,10-11,13-14,17,22,27-30,35-36,39-40,45-46,58,66H,7-9,12,15-16,18-21,23-26,31-34H2,1-4H3,(H,57,59)(H,60,65)/t36?,39-,45+,46+,55?/m0/s1
• InChIKey: YCNNGYWAZQAPTJ-FUYOONJSSA-N
• XLogP: 9.68
• TPSA: 204.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.29
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168760721) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-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]4CCCN4C)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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is YCNNGYWAZQAPTJ-FUYOONJSSA-N. The full InChI is InChI=1S/C56H70N8O9S/c1-35(2)42-10-5-6-11-43(42)46-12-8-24-63(46)40-31-56(32-40)20-25-62(26-21-56)38-13-14-44(48(28-38)73-50-27-37-17-22-57-52(37)59-54(50)72-33-39-9-7-23-61(39)4)53(65)60-74(69,70)41-29-47(64(67)68)51-49(30-41)71-34-45(58-51)36-15-18-55(3,66)19-16-36/h5-6,10-11,13-14,17,22,27-30,35-36,39-40,45-46,58,66H,7-9,12,15-16,18-21,23-26,31-34H2,1-4H3,(H,57,59)(H,60,65)/t36?,39-,45+,46+,55?/m0/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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1031.29 g/mol, XLogP of 9.68, 14 rotatable bonds, 4 hydrogen bond donors, and 14 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(2R)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).