N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C53H65N7O10S — CID 168760798

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760798) has the molecular formula C53H65N7O10S and a molecular weight of 992.21 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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760798
• Molecular Formula: C53H65N7O10S
• Molecular Weight: 992.21 g/mol
• Exact Mass: 991.45
• IUPAC Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COCCOc1nc2[nH]ccc2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](C1CCC(C)(O)CC1)CO2
• InChI: InChI=1S/C53H65N7O10S/c1-33(2)38-8-5-6-9-39(38)40-10-7-11-43(40)59-31-53(32-59)19-22-58(23-20-53)36-12-13-41(45(27-36)70-47-26-35-16-21-54-49(35)56-51(47)68-25-24-67-4)50(61)57-71(65,66)37-28-44(60(63)64)48-46(29-37)69-30-42(55-48)34-14-17-52(3,62)18-15-34/h5-6,8-9,12-13,16,21,26-29,33-34,40,42-43,55,62H,7,10-11,14-15,17-20,22-25,30-32H2,1-4H3,(H,54,56)(H,57,61)/t34?,40-,42+,43-,52?/m0/s1
• InChIKey: VWXZDNYPJIHCBZ-SUKYZBCCSA-N
• XLogP: 8.88
• TPSA: 210.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.21
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760798) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[[6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is COCCOc1nc2[nH]ccc2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](C1CCC(C)(O)CC1)CO2.

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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is VWXZDNYPJIHCBZ-SUKYZBCCSA-N. The full InChI is InChI=1S/C53H65N7O10S/c1-33(2)38-8-5-6-9-39(38)40-10-7-11-43(40)59-31-53(32-59)19-22-58(23-20-53)36-12-13-41(45(27-36)70-47-26-35-16-21-54-49(35)56-51(47)68-25-24-67-4)50(61)57-71(65,66)37-28-44(60(63)64)48-46(29-37)69-30-42(55-48)34-14-17-52(3,62)18-15-34/h5-6,8-9,12-13,16,21,26-29,33-34,40,42-43,55,62H,7,10-11,14-15,17-20,22-25,30-32H2,1-4H3,(H,54,56)(H,57,61)/t34?,40-,42+,43-,52?/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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 992.21 g/mol, XLogP of 8.88, 15 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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).