N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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 168761277

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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 168761277) 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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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: 168761277
• 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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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]c5nc4O[C@@H]4C[C@@H](CO)N(C)C4)c3)CC2)C1
• InChI: InChI=1S/C56H70N8O10S/c1-34(2)42-8-5-6-9-43(42)46-10-7-21-63(46)39-29-56(30-39)18-22-62(23-19-56)37-11-12-44(48(26-37)74-50-24-36-15-20-57-52(36)59-54(50)73-40-25-38(32-65)61(4)31-40)53(66)60-75(70,71)41-27-47(64(68)69)51-49(28-41)72-33-45(58-51)35-13-16-55(3,67)17-14-35/h5-6,8-9,11-12,15,20,24,26-28,34-35,38-40,45-46,58,65,67H,7,10,13-14,16-19,21-23,25,29-33H2,1-4H3,(H,57,59)(H,60,66)/t35?,38-,40+,45+,46+,55?/m0/s1
• InChIKey: XBRNBRLVPZAEKC-MLXLSVRKSA-N
• XLogP: 8.65
• TPSA: 224.96 Ų
• H-Bond Donors: 5
• 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	8.65
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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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 168761277) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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]c5nc4O[C@@H]4C[C@@H](CO)N(C)C4)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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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 XBRNBRLVPZAEKC-MLXLSVRKSA-N. The full InChI is InChI=1S/C56H70N8O10S/c1-34(2)42-8-5-6-9-43(42)46-10-7-21-63(46)39-29-56(30-39)18-22-62(23-19-56)37-11-12-44(48(26-37)74-50-24-36-15-20-57-52(36)59-54(50)73-40-25-38(32-65)61(4)31-40)53(66)60-75(70,71)41-27-47(64(68)69)51-49(28-41)72-33-45(58-51)35-13-16-55(3,67)17-14-35/h5-6,8-9,11-12,15,20,24,26-28,34-35,38-40,45-46,58,65,67H,7,10,13-14,16-19,21-23,25,29-33H2,1-4H3,(H,57,59)(H,60,66)/t35?,38-,40+,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-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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 8.65, 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,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]oxy-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 168761277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).