4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H57N7O7S — CID 170383397

About 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170383397) has the molecular formula C45H57N7O7S and a molecular weight of 840.06 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170383397
• Molecular Formula: C45H57N7O7S
• Molecular Weight: 840.06 g/mol
• Exact Mass: 839.40
• IUPAC Name: 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=C(CCC)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C45H57N7O7S/c1-5-6-30(2)39-26-45(3,4)17-15-33(39)29-50-19-21-51(22-20-50)34-9-13-38(42(24-34)59-36-23-32-16-18-46-43(32)48-28-36)44(54)49-60(57,58)37-12-14-40(41(25-37)52(55)56)47-27-31-7-10-35(53)11-8-31/h9,12-14,16,18,23-25,28,31,35,47,53H,2,5-8,10-11,15,17,19-22,26-27,29H2,1,3-4H3,(H,46,48)(H,49,54)
• InChIKey: FITKXDVKOTVHNA-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 183.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.06
LogP ≤ 5	8.33
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-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170383397) is 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-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-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=C(CCC)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(O)CC5)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-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FITKXDVKOTVHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N7O7S/c1-5-6-30(2)39-26-45(3,4)17-15-33(39)29-50-19-21-51(22-20-50)34-9-13-38(42(24-34)59-36-23-32-16-18-46-43(32)48-28-36)44(54)49-60(57,58)37-12-14-40(41(25-37)52(55)56)47-27-31-7-10-35(53)11-8-31/h9,12-14,16,18,23-25,28,31,35,47,53H,2,5-8,10-11,15,17,19-22,26-27,29H2,1,3-4H3,(H,46,48)(H,49,54).

What are the key properties of 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 840.06 g/mol, XLogP of 8.33, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170383397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).