N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C52H66ClN7O8SSi — CID 90410501

About N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 90410501) has the molecular formula C52H66ClN7O8SSi and a molecular weight of 1012.75 g/mol. Its IUPAC name is N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 90410501
• Molecular Formula: C52H66ClN7O8SSi
• Molecular Weight: 1012.75 g/mol
• Exact Mass: 1011.42
• IUPAC Name: N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(CO[Si](C)(C)C(C)(C)C)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C52H66ClN7O8SSi/c1-50(2,3)70(6,7)67-35-52(19-26-66-27-20-52)34-56-45-15-13-42(30-46(45)60(62)63)69(64,65)57-49(61)43-14-12-40(29-47(43)68-41-28-37-17-21-54-48(37)55-32-41)59-24-22-58(23-25-59)33-38-16-18-51(4,5)31-44(38)36-8-10-39(53)11-9-36/h8-15,17,21,28-30,32,56H,16,18-20,22-27,31,33-35H2,1-7H3,(H,54,55)(H,57,61)
• InChIKey: JMDKXPPGZHSGCZ-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.75
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 90410501) is N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(CO[Si](C)(C)C(C)(C)C)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is JMDKXPPGZHSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66ClN7O8SSi/c1-50(2,3)70(6,7)67-35-52(19-26-66-27-20-52)34-56-45-15-13-42(30-46(45)60(62)63)69(64,65)57-49(61)43-14-12-40(29-47(43)68-41-28-37-17-21-54-48(37)55-32-41)59-24-22-58(23-25-59)33-38-16-18-51(4,5)31-44(38)36-8-10-39(53)11-9-36/h8-15,17,21,28-30,32,56H,16,18-20,22-27,31,33-35H2,1-7H3,(H,54,55)(H,57,61).

What are the key properties of N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1012.75 g/mol, XLogP of 11.05, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-4-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 90410501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).