4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H53FN6O8S — CID 155238974

About 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155238974) has the molecular formula C44H53FN6O8S and a molecular weight of 845.01 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155238974
• Molecular Formula: C44H53FN6O8S
• Molecular Weight: 845.01 g/mol
• Exact Mass: 844.36
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=C(C)CCC1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C44H53FN6O8S/c1-30(2)5-6-32-26-43(3,4)13-11-33(32)28-49-17-19-50(20-18-49)34-7-9-37(40(24-34)59-35-23-31-12-16-46-41(31)47-27-35)42(52)48-60(55,56)36-8-10-39(38(25-36)51(53)54)58-29-44(45)14-21-57-22-15-44/h7-10,12,16,23-25,27H,1,5-6,11,13-15,17-22,26,28-29H2,2-4H3,(H,46,47)(H,48,52)
• InChIKey: QGAWRJWPQSIJHW-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 169.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.01
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155238974) is 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=C(C)CCC1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is QGAWRJWPQSIJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53FN6O8S/c1-30(2)5-6-32-26-43(3,4)13-11-33(32)28-49-17-19-50(20-18-49)34-7-9-37(40(24-34)59-35-23-31-12-16-46-41(31)47-27-35)42(52)48-60(55,56)36-8-10-39(38(25-36)51(53)54)58-29-44(45)14-21-57-22-15-44/h7-10,12,16,23-25,27H,1,5-6,11,13-15,17-22,26,28-29H2,2-4H3,(H,46,47)(H,48,52).

What are the key properties of 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 845.01 g/mol, XLogP of 8.26, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155238974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).