4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C43H46ClN7O5S — CID 163653994

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-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-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 163653994) has the molecular formula C43H46ClN7O5S and a molecular weight of 808.41 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-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-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 163653994
• Molecular Formula: C43H46ClN7O5S
• Molecular Weight: 808.41 g/mol
• Exact Mass: 807.30
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC[C@H]1COc2cc(SNC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc([N+](=O)[O-])c2N1
• InChI: InChI=1S/C43H46ClN7O5S/c1-4-31-26-55-39-22-34(21-37(51(53)54)40(39)47-31)57-48-42(52)35-10-9-32(20-38(35)56-33-19-28-12-14-45-41(28)46-24-33)50-17-15-49(16-18-50)25-29-11-13-43(2,3)23-36(29)27-5-7-30(44)8-6-27/h5-10,12,14,19-22,24,31,47H,4,11,13,15-18,23,25-26H2,1-3H3,(H,45,46)(H,48,52)/t31-/m0/s1
• InChIKey: IOPWTSTYVSBZQR-HKBQPEDESA-N
• XLogP: 9.72
• TPSA: 137.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.41
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_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-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-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-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 163653994) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-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-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-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-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC[C@H]1COc2cc(SNC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc([N+](=O)[O-])c2N1.

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

The InChIKey is IOPWTSTYVSBZQR-HKBQPEDESA-N. The full InChI is InChI=1S/C43H46ClN7O5S/c1-4-31-26-55-39-22-34(21-37(51(53)54)40(39)47-31)57-48-42(52)35-10-9-32(20-38(35)56-33-19-28-12-14-45-41(28)46-24-33)50-17-15-49(16-18-50)25-29-11-13-43(2,3)23-36(29)27-5-7-30(44)8-6-27/h5-10,12,14,19-22,24,31,47H,4,11,13,15-18,23,25-26H2,1-3H3,(H,45,46)(H,48,52)/t31-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-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-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 808.41 g/mol, XLogP of 9.72, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[(3S)-3-ethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 163653994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).