N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C50H59N7O9S2 — CID 168760937

About N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760937) has the molecular formula C50H59N7O9S2 and a molecular weight of 966.20 g/mol. Its IUPAC name is N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760937
• Molecular Formula: C50H59N7O9S2
• Molecular Weight: 966.20 g/mol
• Exact Mass: 965.38
• IUPAC Name: N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c5c(n4)OC[C@H](CC4CCC(C)(O)CC4)S5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C50H59N7O9S2/c1-31(2)38-6-4-5-7-39(38)42-30-64-21-20-56(42)35-26-50(27-35)15-18-55(19-16-50)34-8-9-40(43(24-34)66-36-23-33-12-17-51-46(33)52-28-36)47(58)54-68(62,63)44-25-41(57(60)61)45-48(53-44)65-29-37(67-45)22-32-10-13-49(3,59)14-11-32/h4-9,12,17,23-25,28,31-32,35,37,42,59H,10-11,13-16,18-22,26-27,29-30H2,1-3H3,(H,51,52)(H,54,58)/t32?,37-,42-,49?/m0/s1
• InChIKey: BQDNRXZDUONOQU-KRVYANRWSA-N
• XLogP: 8.91
• TPSA: 202.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.20
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
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-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760937) is N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c5c(n4)OC[C@H](CC4CCC(C)(O)CC4)S5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is BQDNRXZDUONOQU-KRVYANRWSA-N. The full InChI is InChI=1S/C50H59N7O9S2/c1-31(2)38-6-4-5-7-39(38)42-30-64-21-20-56(42)35-26-50(27-35)15-18-55(19-16-50)34-8-9-40(43(24-34)66-36-23-33-12-17-51-46(33)52-28-36)47(58)54-68(62,63)44-25-41(57(60)61)45-48(53-44)65-29-37(67-45)22-32-10-13-49(3,59)14-11-32/h4-9,12,17,23-25,28,31-32,35,37,42,59H,10-11,13-16,18-22,26-27,29-30H2,1-3H3,(H,51,52)(H,54,58)/t32?,37-,42-,49?/m0/s1.

What are the key properties of N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 966.20 g/mol, XLogP of 8.91, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-2-[(4-hydroxy-4-methylcyclohexyl)methyl]-8-nitro-2,3-dihydro-[1,4]oxathiino[2,3-b]pyridin-6-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168760937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).