N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-4-methylmorpholin-3-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

C56H70N8O10S — CID 168761038

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-4-methylmorpholin-3-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-[[(3R)-4-methylmorpholin-3-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 168761038) has the molecular formula C56H70N8O10S and a molecular weight of 1047.29 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-[[(3R)-4-methylmorpholin-3-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-[[(3R)-4-methylmorpholin-3-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: 168761038
• Molecular Formula: C56H70N8O10S
• Molecular Weight: 1047.29 g/mol
• Exact Mass: 1046.49
• IUPAC Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-4-methylmorpholin-3-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]4COCCN4C)c3)CC2)C1
• InChI: InChI=1S/C56H70N8O10S/c1-35(2)42-8-5-6-9-43(42)46-10-7-21-63(46)39-30-56(31-39)18-22-62(23-19-56)38-11-12-44(48(27-38)74-50-26-37-15-20-57-52(37)59-54(50)73-33-40-32-71-25-24-61(40)4)53(65)60-75(69,70)41-28-47(64(67)68)51-49(29-41)72-34-45(58-51)36-13-16-55(3,66)17-14-36/h5-6,8-9,11-12,15,20,26-29,35-36,39-40,45-46,58,66H,7,10,13-14,16-19,21-25,30-34H2,1-4H3,(H,57,59)(H,60,65)/t36?,40-,45-,46-,55?/m1/s1
• InChIKey: ASEYAHNQKVJTDS-IUPRZOAPSA-N
• XLogP: 8.92
• TPSA: 213.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.29
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
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)-4-methylmorpholin-3-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-[[(3R)-4-methylmorpholin-3-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 168761038) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(3R)-4-methylmorpholin-3-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-[[(3R)-4-methylmorpholin-3-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-[[(3R)-4-methylmorpholin-3-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]4COCCN4C)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)-4-methylmorpholin-3-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 ASEYAHNQKVJTDS-IUPRZOAPSA-N. The full InChI is InChI=1S/C56H70N8O10S/c1-35(2)42-8-5-6-9-43(42)46-10-7-21-63(46)39-30-56(31-39)18-22-62(23-19-56)38-11-12-44(48(27-38)74-50-26-37-15-20-57-52(37)59-54(50)73-33-40-32-71-25-24-61(40)4)53(65)60-75(69,70)41-28-47(64(67)68)51-49(29-41)72-34-45(58-51)36-13-16-55(3,66)17-14-36/h5-6,8-9,11-12,15,20,26-29,35-36,39-40,45-46,58,66H,7,10,13-14,16-19,21-25,30-34H2,1-4H3,(H,57,59)(H,60,65)/t36?,40-,45-,46-,55?/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)-4-methylmorpholin-3-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-[[(3R)-4-methylmorpholin-3-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 1047.29 g/mol, XLogP of 8.92, 14 rotatable bonds, 4 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)-4-methylmorpholin-3-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 168761038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).