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

C55H68N8O9S — CID 168761234

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(2R)-1-methylazetidin-2-yl]methoxy]-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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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 168761234) has the molecular formula C55H68N8O9S and a molecular weight of 1017.26 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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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: 168761234
• Molecular Formula: C55H68N8O9S
• Molecular Weight: 1017.26 g/mol
• Exact Mass: 1016.48
• IUPAC Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(2R)-1-methylazetidin-2-yl]methoxy]-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]c5nc4OC[C@H]4CCN4C)c3)CC2)C1
• InChI: InChI=1S/C55H68N8O9S/c1-34(2)41-8-5-6-9-42(41)45-10-7-22-62(45)39-30-55(31-39)19-24-61(25-20-55)37-11-12-43(47(27-37)72-49-26-36-15-21-56-51(36)58-53(49)71-32-38-16-23-60(38)4)52(64)59-73(68,69)40-28-46(63(66)67)50-48(29-40)70-33-44(57-50)35-13-17-54(3,65)18-14-35/h5-6,8-9,11-12,15,21,26-29,34-35,38-39,44-45,57,65H,7,10,13-14,16-20,22-25,30-33H2,1-4H3,(H,56,58)(H,59,64)/t35?,38-,44-,45+,54?/m1/s1
• InChIKey: LTADNHDEPCPAOV-QTDBYUJTSA-N
• XLogP: 9.29
• TPSA: 204.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.26
LogP ≤ 5	9.29
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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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 168761234) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-[[(2R)-1-methylazetidin-2-yl]methoxy]-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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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]c5nc4OC[C@H]4CCN4C)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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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 LTADNHDEPCPAOV-QTDBYUJTSA-N. The full InChI is InChI=1S/C55H68N8O9S/c1-34(2)41-8-5-6-9-42(41)45-10-7-22-62(45)39-30-55(31-39)19-24-61(25-20-55)37-11-12-43(47(27-37)72-49-26-36-15-21-56-51(36)58-53(49)71-32-38-16-23-60(38)4)52(64)59-73(68,69)40-28-46(63(66)67)50-48(29-40)70-33-44(57-50)35-13-17-54(3,65)18-14-35/h5-6,8-9,11-12,15,21,26-29,34-35,38-39,44-45,57,65H,7,10,13-14,16-20,22-25,30-33H2,1-4H3,(H,56,58)(H,59,64)/t35?,38-,44-,45+,54?/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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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 1017.26 g/mol, XLogP of 9.29, 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-[[(2R)-1-methylazetidin-2-yl]methoxy]-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 168761234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).