4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C41H41ClN6O5S — CID 134318123

About 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 134318123) has the molecular formula C41H41ClN6O5S and a molecular weight of 765.34 g/mol. Its IUPAC name is 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 134318123
• Molecular Formula: C41H41ClN6O5S
• Molecular Weight: 765.34 g/mol
• Exact Mass: 764.25
• IUPAC Name: 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CNc1ccc(S(=O)NC(=O)c2ccc(C3=CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C41H41ClN6O5S/c1-41(2)16-12-30(35(23-41)27-4-7-31(42)8-5-27)25-47-18-14-26(15-19-47)28-6-10-34(38(21-28)53-32-20-29-13-17-44-39(29)45-24-32)40(49)46-54(52)33-9-11-36(43-3)37(22-33)48(50)51/h4-11,13-14,17,20-22,24,43H,12,15-16,18-19,23,25H2,1-3H3,(H,44,45)(H,46,49)
• InChIKey: MAZXEOUGSIZCIQ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 142.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.34
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 134318123) is 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CNc1ccc(S(=O)NC(=O)c2ccc(C3=CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is MAZXEOUGSIZCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN6O5S/c1-41(2)16-12-30(35(23-41)27-4-7-31(42)8-5-27)25-47-18-14-26(15-19-47)28-6-10-34(38(21-28)53-32-20-29-13-17-44-39(29)45-24-32)40(49)46-54(52)33-9-11-36(43-3)37(22-33)48(50)51/h4-11,13-14,17,20-22,24,43H,12,15-16,18-19,23,25H2,1-3H3,(H,44,45)(H,46,49).

What are the key properties of 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 765.34 g/mol, XLogP of 9.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-(methylamino)-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 134318123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).