2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C49H57N7O9S — CID 168760716

About 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760716) has the molecular formula C49H57N7O9S and a molecular weight of 920.10 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760716
• Molecular Formula: C49H57N7O9S
• Molecular Weight: 920.10 g/mol
• Exact Mass: 919.39
• IUPAC Name: 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COc1nc2[nH]ccc2cc1Oc1cc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](C1CCOCC1)CO2
• InChI: InChI=1S/C49H57N7O9S/c1-30(2)36-7-4-5-8-37(36)40-9-6-18-55(40)34-27-49(28-34)15-19-54(20-16-49)33-10-11-38(42(24-33)65-44-23-32-12-17-50-46(32)52-48(44)62-3)47(57)53-66(60,61)35-25-41(56(58)59)45-43(26-35)64-29-39(51-45)31-13-21-63-22-14-31/h4-5,7-8,10-12,17,23-26,30-31,34,39-40,51H,6,9,13-16,18-22,27-29H2,1-3H3,(H,50,52)(H,53,57)/t39-,40+/m1/s1
• InChIKey: HTPXAVDQLREPET-PVXQIPPMSA-N
• XLogP: 8.70
• TPSA: 190.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.10
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
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 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168760716) is 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-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 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is COc1nc2[nH]ccc2cc1Oc1cc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](C1CCOCC1)CO2.

What is the InChIKey of 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is HTPXAVDQLREPET-PVXQIPPMSA-N. The full InChI is InChI=1S/C49H57N7O9S/c1-30(2)36-7-4-5-8-37(36)40-9-6-18-55(40)34-27-49(28-34)15-19-54(20-16-49)33-10-11-38(42(24-33)65-44-23-32-12-17-50-46(32)52-48(44)62-3)47(57)53-66(60,61)35-25-41(56(58)59)45-43(26-35)64-29-39(51-45)31-13-21-63-22-14-31/h4-5,7-8,10-12,17,23-26,30-31,34,39-40,51H,6,9,13-16,18-22,27-29H2,1-3H3,(H,50,52)(H,53,57)/t39-,40+/m1/s1.

What are the key properties of 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 920.10 g/mol, XLogP of 8.70, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[(3S)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).