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

C51H61N7O10S2 — CID 168760169

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(6-methylsulfonyl-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-methylsulfonyl-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 168760169) has the molecular formula C51H61N7O10S2 and a molecular weight of 996.22 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-methylsulfonyl-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-methylsulfonyl-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: 168760169
• Molecular Formula: C51H61N7O10S2
• Molecular Weight: 996.22 g/mol
• Exact Mass: 995.39
• IUPAC Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(6-methylsulfonyl-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]c5nc4S(C)(=O)=O)c3)CC2)C1
• InChI: InChI=1S/C51H61N7O10S2/c1-31(2)37-8-5-6-9-38(37)41-10-7-21-57(41)35-28-51(29-35)18-22-56(23-19-51)34-11-12-39(43(25-34)68-45-24-33-15-20-52-47(33)54-49(45)69(4,63)64)48(59)55-70(65,66)36-26-42(58(61)62)46-44(27-36)67-30-40(53-46)32-13-16-50(3,60)17-14-32/h5-6,8-9,11-12,15,20,24-27,31-32,35,40-41,53,60H,7,10,13-14,16-19,21-23,28-30H2,1-4H3,(H,52,54)(H,55,59)/t32?,40-,41+,50?/m1/s1
• InChIKey: NTNWNMLYUGWJSM-AOTOQOQASA-N
• XLogP: 8.61
• TPSA: 226.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.22
LogP ≤ 5	8.61
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-methylsulfonyl-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-methylsulfonyl-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 168760169) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(6-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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]c5nc4S(C)(=O)=O)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-methylsulfonyl-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 NTNWNMLYUGWJSM-AOTOQOQASA-N. The full InChI is InChI=1S/C51H61N7O10S2/c1-31(2)37-8-5-6-9-38(37)41-10-7-21-57(41)35-28-51(29-35)18-22-56(23-19-51)34-11-12-39(43(25-34)68-45-24-33-15-20-52-47(33)54-49(45)69(4,63)64)48(59)55-70(65,66)36-26-42(58(61)62)46-44(27-36)67-30-40(53-46)32-13-16-50(3,60)17-14-32/h5-6,8-9,11-12,15,20,24-27,31-32,35,40-41,53,60H,7,10,13-14,16-19,21-23,28-30H2,1-4H3,(H,52,54)(H,55,59)/t32?,40-,41+,50?/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-methylsulfonyl-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-methylsulfonyl-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 996.22 g/mol, XLogP of 8.61, 12 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-methylsulfonyl-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 168760169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).