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

C48H55ClN8O7S — CID 158193700

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-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)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 158193700) has the molecular formula C48H55ClN8O7S and a molecular weight of 923.54 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-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)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 158193700
• Molecular Formula: C48H55ClN8O7S
• Molecular Weight: 923.54 g/mol
• Exact Mass: 922.36
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN1c2c(cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])OC[C@H]1CN1CCCCC1
• InChI: InChI=1S/C48H55ClN8O7S/c1-48(2)15-13-34(41(27-48)32-7-9-35(49)10-8-32)29-55-19-21-56(22-20-55)36-11-12-40(43(24-36)64-38-23-33-14-16-50-46(33)51-28-38)47(58)52-65(61,62)39-25-42(57(59)60)45-44(26-39)63-31-37(53(45)3)30-54-17-5-4-6-18-54/h7-12,14,16,23-26,28,37H,4-6,13,15,17-22,27,29-31H2,1-3H3,(H,50,51)(H,52,58)/t37-/m1/s1
• InChIKey: FOYOEZLEGBYUMS-DIPNUNPCSA-N
• XLogP: 8.50
• TPSA: 166.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.54
LogP ≤ 5	8.50
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 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-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)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 158193700) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-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)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-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)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN1c2c(cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])OC[C@H]1CN1CCCCC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FOYOEZLEGBYUMS-DIPNUNPCSA-N. The full InChI is InChI=1S/C48H55ClN8O7S/c1-48(2)15-13-34(41(27-48)32-7-9-35(49)10-8-32)29-55-19-21-56(22-20-55)36-11-12-40(43(24-36)64-38-23-33-14-16-50-46(33)51-28-38)47(58)52-65(61,62)39-25-42(57(59)60)45-44(26-39)63-31-37(53(45)3)30-54-17-5-4-6-18-54/h7-12,14,16,23-26,28,37H,4-6,13,15,17-22,27,29-31H2,1-3H3,(H,50,51)(H,52,58)/t37-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-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)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 923.54 g/mol, XLogP of 8.50, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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)-4-methyl-5-nitro-3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 158193700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).