2-[[(2S)-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]benzamide

C42H46N6O6S — CID 168760246

About 2-[[(2S)-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]benzamide

2-[[(2S)-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]benzamide (PubChem CID 168760246) has the molecular formula C42H46N6O6S and a molecular weight of 762.93 g/mol. Its IUPAC name is 2-[[(2S)-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]benzamide.

Molecular Properties

• Compound Name: 2-[[(2S)-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]benzamide
• PubChem CID: 168760246
• Molecular Formula: C42H46N6O6S
• Molecular Weight: 762.93 g/mol
• Exact Mass: 762.32
• IUPAC Name: 2-[[(2S)-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]benzamide
• SMILES: NC(=O)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1S(=O)(=O)c1cc([N+](=O)[O-])c2c(n1)OC[C@H](Cc1ccccc1)N2
• InChI: InChI=1S/C42H46N6O6S/c43-40(49)34-15-14-30(46-19-16-42(17-20-46)24-31(25-42)47-18-6-11-35(47)33-10-5-4-9-32(33)28-12-13-28)22-37(34)55(52,53)38-23-36(48(50)51)39-41(45-38)54-26-29(44-39)21-27-7-2-1-3-8-27/h1-5,7-10,14-15,22-23,28-29,31,35,44H,6,11-13,16-21,24-26H2,(H2,43,49)/t29-,35+/m0/s1
• InChIKey: AKGLGRBCDDXEPC-WHMAPKLYSA-N
• XLogP: 6.80
• TPSA: 161.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.93
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(2S)-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]benzamide?

The IUPAC name of 2-[[(2S)-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]benzamide (CID 168760246) is 2-[[(2S)-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]benzamide.

What is the SMILES notation for 2-[[(2S)-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]benzamide?

The canonical SMILES for 2-[[(2S)-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]benzamide is NC(=O)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1S(=O)(=O)c1cc([N+](=O)[O-])c2c(n1)OC[C@H](Cc1ccccc1)N2.

What is the InChIKey of 2-[[(2S)-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]benzamide?

The InChIKey is AKGLGRBCDDXEPC-WHMAPKLYSA-N. The full InChI is InChI=1S/C42H46N6O6S/c43-40(49)34-15-14-30(46-19-16-42(17-20-46)24-31(25-42)47-18-6-11-35(47)33-10-5-4-9-32(33)28-12-13-28)22-37(34)55(52,53)38-23-36(48(50)51)39-41(45-38)54-26-29(44-39)21-27-7-2-1-3-8-27/h1-5,7-10,14-15,22-23,28-29,31,35,44H,6,11-13,16-21,24-26H2,(H2,43,49)/t29-,35+/m0/s1.

What are the key properties of 2-[[(2S)-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]benzamide?

2-[[(2S)-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]benzamide has a molecular weight of 762.93 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-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]benzamide is sourced from PubChem (CID 168760246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).