4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H53ClN6O8S — CID 147244568

About 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 147244568) has the molecular formula C45H53ClN6O8S and a molecular weight of 873.47 g/mol. Its IUPAC name is 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 147244568
• Molecular Formula: C45H53ClN6O8S
• Molecular Weight: 873.47 g/mol
• Exact Mass: 872.33
• IUPAC Name: 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C2CC3(Cl)CC2C3)C1
• InChI: InChI=1S/C45H53ClN6O8S/c1-44(2)11-7-31(37(24-44)38-25-45(46)22-32(38)23-45)27-50-13-15-51(16-14-50)33-3-5-36(41(20-33)60-34-19-30-8-12-47-42(30)48-26-34)43(53)49-61(56,57)35-4-6-40(39(21-35)52(54)55)59-28-29-9-17-58-18-10-29/h3-6,8,12,19-21,26,29,32,38H,7,9-11,13-18,22-25,27-28H2,1-2H3,(H,47,48)(H,49,53)
• InChIKey: CLLMIYWRCBWPAX-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 169.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.47
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 147244568) is 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C2CC3(Cl)CC2C3)C1.

What is the InChIKey of 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is CLLMIYWRCBWPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN6O8S/c1-44(2)11-7-31(37(24-44)38-25-45(46)22-32(38)23-45)27-50-13-15-51(16-14-50)33-3-5-36(41(20-33)60-34-19-30-8-12-47-42(30)48-26-34)43(53)49-61(56,57)35-4-6-40(39(21-35)52(54)55)59-28-29-9-17-58-18-10-29/h3-6,8,12,19-21,26,29,32,38H,7,9-11,13-18,22-25,27-28H2,1-2H3,(H,47,48)(H,49,53).

What are the key properties of 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 873.47 g/mol, XLogP of 8.22, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chloro-2-bicyclo[2.1.1]hexanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 147244568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).