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

C54H65N7O10S — CID 168760287

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[(3R)-oxolan-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)-oxolan-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 168760287) has the molecular formula C54H65N7O10S and a molecular weight of 1004.22 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)-oxolan-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)-oxolan-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: 168760287
• Molecular Formula: C54H65N7O10S
• Molecular Weight: 1004.22 g/mol
• Exact Mass: 1003.45
• IUPAC Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[(3R)-oxolan-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]4CCOC4)c3)CC2)C1
• InChI: InChI=1S/C54H65N7O10S/c1-33(2)40-7-4-5-8-41(40)44-9-6-21-60(44)37-29-54(30-37)18-22-59(23-19-54)36-10-11-42(46(26-36)71-48-25-35-14-20-55-50(35)57-52(48)70-38-15-24-68-31-38)51(62)58-72(66,67)39-27-45(61(64)65)49-47(28-39)69-32-43(56-49)34-12-16-53(3,63)17-13-34/h4-5,7-8,10-11,14,20,25-28,33-34,37-38,43-44,56,63H,6,9,12-13,15-19,21-24,29-32H2,1-3H3,(H,55,57)(H,58,62)/t34?,38-,43-,44-,53?/m1/s1
• InChIKey: GHJYHVSUPPHZQY-HIJXGAJOSA-N
• XLogP: 9.37
• TPSA: 210.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.22
LogP ≤ 5	9.37
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-[(3R)-oxolan-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)-oxolan-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 168760287) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[(3R)-oxolan-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)-oxolan-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)-oxolan-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]4CCOC4)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)-oxolan-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 GHJYHVSUPPHZQY-HIJXGAJOSA-N. The full InChI is InChI=1S/C54H65N7O10S/c1-33(2)40-7-4-5-8-41(40)44-9-6-21-60(44)37-29-54(30-37)18-22-59(23-19-54)36-10-11-42(46(26-36)71-48-25-35-14-20-55-50(35)57-52(48)70-38-15-24-68-31-38)51(62)58-72(66,67)39-27-45(61(64)65)49-47(28-39)69-32-43(56-49)34-12-16-53(3,63)17-13-34/h4-5,7-8,10-11,14,20,25-28,33-34,37-38,43-44,56,63H,6,9,12-13,15-19,21-24,29-32H2,1-3H3,(H,55,57)(H,58,62)/t34?,38-,43-,44-,53?/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)-oxolan-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)-oxolan-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 1004.22 g/mol, XLogP of 9.37, 13 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-[(3R)-oxolan-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 168760287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).