N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H50N8O7S — CID 168760105

About N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760105) has the molecular formula C49H50N8O7S and a molecular weight of 895.06 g/mol. Its IUPAC name is N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760105
• Molecular Formula: C49H50N8O7S
• Molecular Weight: 895.06 g/mol
• Exact Mass: 894.35
• IUPAC Name: N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c2c(n1)OC[C@@H](Cc1ccccc1)N2)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C49H50N8O7S/c58-47(54-65(61,62)44-26-42(57(59)60)45-48(53-44)63-30-34(52-45)23-31-7-2-1-3-8-31)40-15-14-35(25-43(40)64-37-24-33-16-19-50-46(33)51-29-37)55-21-17-49(18-22-55)27-36(28-49)56-20-6-11-41(56)39-10-5-4-9-38(39)32-12-13-32/h1-5,7-10,14-16,19,24-26,29,32,34,36,41,52H,6,11-13,17-18,20-23,27-28,30H2,(H,50,51)(H,54,58)/t34-,41-/m1/s1
• InChIKey: CBNSNKCIBMNHDK-CZNWIGJESA-N
• XLogP: 8.66
• TPSA: 184.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.06
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760105) is N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-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-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c2c(n1)OC[C@@H](Cc1ccccc1)N2)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is CBNSNKCIBMNHDK-CZNWIGJESA-N. The full InChI is InChI=1S/C49H50N8O7S/c58-47(54-65(61,62)44-26-42(57(59)60)45-48(53-44)63-30-34(52-45)23-31-7-2-1-3-8-31)40-15-14-35(25-43(40)64-37-24-33-16-19-50-46(33)51-29-37)55-21-17-49(18-22-55)27-36(28-49)56-20-6-11-41(56)39-10-5-4-9-38(39)32-12-13-32/h1-5,7-10,14-16,19,24-26,29,32,34,36,41,52H,6,11-13,17-18,20-23,27-28,30H2,(H,50,51)(H,54,58)/t34-,41-/m1/s1.

What are the key properties of N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 895.06 g/mol, XLogP of 8.66, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-2-benzyl-8-nitro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]sulfonyl]-4-[2-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168760105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).