4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C42H44N6O8S — CID 155600511

About 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600511) has the molecular formula C42H44N6O8S and a molecular weight of 792.91 g/mol. Its IUPAC name is 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600511
• Molecular Formula: C42H44N6O8S
• Molecular Weight: 792.91 g/mol
• Exact Mass: 792.29
• IUPAC Name: 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCC(N3CC(O)CC3c3ccccc3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C42H44N6O8S/c49-33-22-38(29-4-2-1-3-5-29)47(26-33)32-9-6-28(7-10-32)30-8-12-36(40(21-30)56-34-20-31-14-17-43-41(31)45-25-34)42(50)46-57(53,54)35-11-13-37(39(23-35)48(51)52)44-24-27-15-18-55-19-16-27/h1-6,8,11-14,17,20-21,23,25,27,32-33,38,44,49H,7,9-10,15-16,18-19,22,24,26H2,(H,43,45)(H,46,50)
• InChIKey: IHOKLIQSZCXLOC-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 189.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.91
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600511) is 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCC(N3CC(O)CC3c3ccccc3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is IHOKLIQSZCXLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N6O8S/c49-33-22-38(29-4-2-1-3-5-29)47(26-33)32-9-6-28(7-10-32)30-8-12-36(40(21-30)56-34-20-31-14-17-43-41(31)45-25-34)42(50)46-57(53,54)35-11-13-37(39(23-35)48(51)52)44-24-27-15-18-55-19-16-27/h1-6,8,11-14,17,20-21,23,25,27,32-33,38,44,49H,7,9-10,15-16,18-19,22,24,26H2,(H,43,45)(H,46,50).

What are the key properties of 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 792.91 g/mol, XLogP of 6.96, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-hydroxy-2-phenylpyrrolidin-1-yl)cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).