4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H52ClN7O5S — CID 142622380

About 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 142622380) has the molecular formula C44H52ClN7O5S and a molecular weight of 826.46 g/mol. Its IUPAC name is 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 142622380
• Molecular Formula: C44H52ClN7O5S
• Molecular Weight: 826.46 g/mol
• Exact Mass: 825.34
• IUPAC Name: 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C([C@@H]2CC3(Cl)CC23)C1
• InChI: InChI=1S/C44H52ClN7O5S/c1-43(2)11-7-30(35(22-43)36-23-44(45)24-37(36)44)27-50-13-15-51(16-14-50)31-3-5-34(40(20-31)57-32-19-29-8-12-46-41(29)48-26-32)42(53)49-58-33-4-6-38(39(21-33)52(54)55)47-25-28-9-17-56-18-10-28/h3-6,8,12,19-21,26,28,36-37,47H,7,9-11,13-18,22-25,27H2,1-2H3,(H,46,48)(H,49,53)/t36-,37?,44?/m0/s1
• InChIKey: FQJAKBMEHFMUBQ-VYRSGENKSA-N
• XLogP: 9.19
• TPSA: 137.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.46
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 142622380) is 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C([C@@H]2CC3(Cl)CC23)C1.

What is the InChIKey of 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FQJAKBMEHFMUBQ-VYRSGENKSA-N. The full InChI is InChI=1S/C44H52ClN7O5S/c1-43(2)11-7-30(35(22-43)36-23-44(45)24-37(36)44)27-50-13-15-51(16-14-50)31-3-5-34(40(20-31)57-32-19-29-8-12-46-41(29)48-26-32)42(53)49-58-33-4-6-38(39(21-33)52(54)55)47-25-28-9-17-56-18-10-28/h3-6,8,12,19-21,26,28,36-37,47H,7,9-11,13-18,22-25,27H2,1-2H3,(H,46,48)(H,49,53)/t36-,37?,44?/m0/s1.

What are the key properties of 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 826.46 g/mol, XLogP of 9.19, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[(2R)-4-chloro-2-bicyclo[2.1.0]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 142622380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).