N-[[(2S)-2-(4-hydroxy-4-methylcyclohexyl)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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

C50H59N7O9S — CID 168760956

About N-[[(2S)-2-(4-hydroxy-4-methylcyclohexyl)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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 168760956) has the molecular formula C50H59N7O9S and a molecular weight of 934.13 g/mol. Its IUPAC name is N-[[(2S)-2-(4-hydroxy-4-methylcyclohexyl)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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: 168760956
• Molecular Formula: C50H59N7O9S
• Molecular Weight: 934.13 g/mol
• Exact Mass: 933.41
• IUPAC Name: N-[[(2S)-2-(4-hydroxy-4-methylcyclohexyl)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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)c4cc5c(c([N+](=O)[O-])c4)O[C@@H](C4CCC(C)(O)CC4)CN5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C50H59N7O9S/c1-31(2)38-6-4-5-7-39(38)43-30-64-21-20-56(43)35-26-50(27-35)15-18-55(19-16-50)34-8-9-40(44(23-34)65-36-22-33-12-17-51-47(33)53-28-36)48(58)54-67(62,63)37-24-41-46(42(25-37)57(60)61)66-45(29-52-41)32-10-13-49(3,59)14-11-32/h4-9,12,17,22-25,28,31-32,35,43,45,52,59H,10-11,13-16,18-21,26-27,29-30H2,1-3H3,(H,51,53)(H,54,58)/t32?,43-,45+,49?/m0/s1
• InChIKey: WBDHOQQYSJQDEI-NBAYMISVSA-N
• XLogP: 8.44
• TPSA: 201.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.13
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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 168760956) is N-[[(2S)-2-(4-hydroxy-4-methylcyclohexyl)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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)c4cc5c(c([N+](=O)[O-])c4)O[C@@H](C4CCC(C)(O)CC4)CN5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[[(2S)-2-(4-hydroxy-4-methylcyclohexyl)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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 WBDHOQQYSJQDEI-NBAYMISVSA-N. The full InChI is InChI=1S/C50H59N7O9S/c1-31(2)38-6-4-5-7-39(38)43-30-64-21-20-56(43)35-26-50(27-35)15-18-55(19-16-50)34-8-9-40(44(23-34)65-36-22-33-12-17-51-47(33)53-28-36)48(58)54-67(62,63)37-24-41-46(42(25-37)57(60)61)66-45(29-52-41)32-10-13-49(3,59)14-11-32/h4-9,12,17,22-25,28,31-32,35,43,45,52,59H,10-11,13-16,18-21,26-27,29-30H2,1-3H3,(H,51,53)(H,54,58)/t32?,43-,45+,49?/m0/s1.

What are the key properties of N-[[(2S)-2-(4-hydroxy-4-methylcyclohexyl)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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 934.13 g/mol, XLogP of 8.44, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-2-(4-hydroxy-4-methylcyclohexyl)-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-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 168760956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).