4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H53N7O8S2 — CID 171585977

About 4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171585977) has the molecular formula C45H53N7O8S2 and a molecular weight of 884.09 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171585977
• Molecular Formula: C45H53N7O8S2
• Molecular Weight: 884.09 g/mol
• Exact Mass: 883.34
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1cscc1C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C45H53N7O8S2/c1-29(2)38-27-61-28-39(38)37-22-45(3,4)11-9-31(37)25-50-13-15-51(16-14-50)32-5-7-36(42(20-32)60-33-19-30-10-12-46-43(30)48-23-33)44(53)49-62(56,57)35-6-8-40(41(21-35)52(54)55)47-24-34-26-58-17-18-59-34/h5-8,10,12,19-21,23,27-29,34,47H,9,11,13-18,22,24-26H2,1-4H3,(H,46,48)(H,49,53)
• InChIKey: HZJNYLFPYLKFRL-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.09
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171585977) is 4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-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-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1cscc1C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)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-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is HZJNYLFPYLKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O8S2/c1-29(2)38-27-61-28-39(38)37-22-45(3,4)11-9-31(37)25-50-13-15-51(16-14-50)32-5-7-36(42(20-32)60-33-19-30-10-12-46-43(30)48-23-33)44(53)49-62(56,57)35-6-8-40(41(21-35)52(54)55)47-24-34-26-58-17-18-59-34/h5-8,10,12,19-21,23,27-29,34,47H,9,11,13-18,22,24-26H2,1-4H3,(H,46,48)(H,49,53).

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

4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 884.09 g/mol, XLogP of 8.18, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-(4-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171585977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).