tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate

C51H60ClN7O8S — CID 157244772

About tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate (PubChem CID 157244772) has the molecular formula C51H60ClN7O8S and a molecular weight of 966.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate
• PubChem CID: 157244772
• Molecular Formula: C51H60ClN7O8S
• Molecular Weight: 966.60 g/mol
• Exact Mass: 965.39
• IUPAC Name: tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCN(C(=O)OC(C)(C)C)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C51H60ClN7O8S/c1-50(2,3)67-49(61)58-20-16-34(17-21-58)30-54-44-13-11-41(28-45(44)59(62)63)68(64,65)33-46(60)42-12-10-39(27-47(42)66-40-26-36-15-19-53-48(36)55-31-40)57-24-22-56(23-25-57)32-37-14-18-51(4,5)29-43(37)35-6-8-38(52)9-7-35/h6-13,15,19,26-28,31,34,54H,14,16-18,20-25,29-30,32-33H2,1-5H3,(H,53,55)
• InChIKey: VBKRHJDCHBPCJA-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 180.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.60
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate (CID 157244772) is tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCN(C(=O)OC(C)(C)C)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate?

The InChIKey is VBKRHJDCHBPCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60ClN7O8S/c1-50(2,3)67-49(61)58-20-16-34(17-21-58)30-54-44-13-11-41(28-45(44)59(62)63)68(64,65)33-46(60)42-12-10-39(27-47(42)66-40-26-36-15-19-53-48(36)55-31-40)57-24-22-56(23-25-57)32-37-14-18-51(4,5)29-43(37)35-6-8-38(52)9-7-35/h6-13,15,19,26-28,31,34,54H,14,16-18,20-25,29-30,32-33H2,1-5H3,(H,53,55).

What are the key properties of tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate has a molecular weight of 966.60 g/mol, XLogP of 10.42, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 157244772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).