4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H51ClN8O5S2 — CID 135213303

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 135213303) has the molecular formula C45H51ClN8O5S2 and a molecular weight of 883.54 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 135213303
• Molecular Formula: C45H51ClN8O5S2
• Molecular Weight: 883.54 g/mol
• Exact Mass: 882.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(NCCN5CCS(=O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H51ClN8O5S2/c1-45(2)13-11-33(39(28-45)31-3-5-34(46)6-4-31)30-52-17-19-53(20-18-52)35-7-9-38(42(26-35)59-36-25-32-12-14-48-43(32)49-29-36)44(55)50-60-37-8-10-40(41(27-37)54(56)57)47-15-16-51-21-23-61(58)24-22-51/h3-10,12,14,25-27,29,47H,11,13,15-24,28,30H2,1-2H3,(H,48,49)(H,50,55)
• InChIKey: MLDXLCNBJOYWKX-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 148.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.54
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 135213303) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(NCCN5CCS(=O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is MLDXLCNBJOYWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN8O5S2/c1-45(2)13-11-33(39(28-45)31-3-5-34(46)6-4-31)30-52-17-19-53(20-18-52)35-7-9-38(42(26-35)59-36-25-32-12-14-48-43(32)49-29-36)44(55)50-60-37-8-10-40(41(27-37)54(56)57)47-15-16-51-21-23-61(58)24-22-51/h3-10,12,14,25-27,29,47H,11,13,15-24,28,30H2,1-2H3,(H,48,49)(H,50,55).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 883.54 g/mol, XLogP of 8.62, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 135213303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).