4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H51ClN8O8S2 — CID 146839876

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-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-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146839876) has the molecular formula C46H51ClN8O8S2 and a molecular weight of 943.55 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-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-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146839876
• Molecular Formula: C46H51ClN8O8S2
• Molecular Weight: 943.55 g/mol
• Exact Mass: 942.30
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](CN=S4(=O)CCCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H51ClN8O8S2/c1-46(2)13-11-32(39(25-46)30-5-7-33(47)8-6-30)28-53-15-17-54(18-16-53)35-9-10-38(41(22-35)63-36-21-31-12-14-48-44(31)49-27-36)45(56)52-65(60,61)37-23-40(55(57)58)43-42(24-37)62-29-34(51-43)26-50-64(59)19-3-4-20-64/h5-10,12,14,21-24,27,34,51H,3-4,11,13,15-20,25-26,28-29H2,1-2H3,(H,48,49)(H,52,56)/t34-/m1/s1
• InChIKey: SFXUFAVKWQKALU-UUWRZZSWSA-N
• XLogP: 8.26
• TPSA: 201.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.55
LogP ≤ 5	8.26
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-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-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-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146839876) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-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-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-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-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](CN=S4(=O)CCCC4)CO5)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-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is SFXUFAVKWQKALU-UUWRZZSWSA-N. The full InChI is InChI=1S/C46H51ClN8O8S2/c1-46(2)13-11-32(39(25-46)30-5-7-33(47)8-6-30)28-53-15-17-54(18-16-53)35-9-10-38(41(22-35)63-36-21-31-12-14-48-44(31)49-27-36)45(56)52-65(60,61)37-23-40(55(57)58)43-42(24-37)62-29-34(51-43)26-50-64(59)19-3-4-20-64/h5-10,12,14,21-24,27,34,51H,3-4,11,13,15-20,25-26,28-29H2,1-2H3,(H,48,49)(H,52,56)/t34-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-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-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 943.55 g/mol, XLogP of 8.26, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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-[[(3R)-5-nitro-3-[[(1-oxothiolan-1-ylidene)amino]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146839876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).