4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H53N7O8S — CID 154963867

About 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 154963867) has the molecular formula C48H53N7O8S and a molecular weight of 888.06 g/mol. Its IUPAC name is 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 154963867
• Molecular Formula: C48H53N7O8S
• Molecular Weight: 888.06 g/mol
• Exact Mass: 887.37
• IUPAC Name: 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)NC(C1CCOCC1)CO2)c1ccc(N2CCC3(CC2)CC(N2CCCC2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C48H53N7O8S/c56-47(52-64(59,60)36-24-42(55(57)58)45-44(25-36)62-29-40(51-45)31-12-20-61-21-13-31)39-10-9-33(23-43(39)63-35-22-32-11-16-49-46(32)50-28-35)53-18-14-48(15-19-53)26-34(27-48)54-17-3-6-41(54)38-5-2-1-4-37(38)30-7-8-30/h1-2,4-5,9-11,16,22-25,28,30-31,34,40-41,51H,3,6-8,12-15,17-21,26-27,29H2,(H,49,50)(H,52,56)
• InChIKey: YVMVFVMEKIPMSK-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.06
LogP ≤ 5	8.45
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 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 154963867) is 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)NC(C1CCOCC1)CO2)c1ccc(N2CCC3(CC2)CC(N2CCCC2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is YVMVFVMEKIPMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N7O8S/c56-47(52-64(59,60)36-24-42(55(57)58)45-44(25-36)62-29-40(51-45)31-12-20-61-21-13-31)39-10-9-33(23-43(39)63-35-22-32-11-16-49-46(32)50-28-35)53-18-14-48(15-19-53)26-34(27-48)54-17-3-6-41(54)38-5-2-1-4-37(38)30-7-8-30/h1-2,4-5,9-11,16,22-25,28,30-31,34,40-41,51H,3,6-8,12-15,17-21,26-27,29H2,(H,49,50)(H,52,56).

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

4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 888.06 g/mol, XLogP of 8.45, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 154963867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).