4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol

C35H42N4O3 — CID 178081570

About 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol

4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol (PubChem CID 178081570) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol
• PubChem CID: 178081570
• Molecular Formula: C35H42N4O3
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.33
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol
• SMILES: CO.Cc1ccc(C2=C(CN3CCN(c4ccc(C=O)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)cc1
• InChI: InChI=1S/C34H38N4O2.CH4O/c1-24-4-6-25(7-5-24)31-20-34(2,3)12-10-27(31)22-37-14-16-38(17-15-37)29-9-8-28(23-39)32(19-29)40-30-18-26-11-13-35-33(26)36-21-30;1-2/h4-9,11,13,18-19,21,23H,10,12,14-17,20,22H2,1-3H3,(H,35,36);2H,1H3
• InChIKey: CKJYMOQWYIWZLO-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol (CID 178081570) is 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol is CO.Cc1ccc(C2=C(CN3CCN(c4ccc(C=O)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)cc1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol?

The InChIKey is CKJYMOQWYIWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O2.CH4O/c1-24-4-6-25(7-5-24)31-20-34(2,3)12-10-27(31)22-37-14-16-38(17-15-37)29-9-8-28(23-39)32(19-29)40-30-18-26-11-13-35-33(26)36-21-30;1-2/h4-9,11,13,18-19,21,23H,10,12,14-17,20,22H2,1-3H3,(H,35,36);2H,1H3.

What are the key properties of 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol?

4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol has a molecular weight of 566.75 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde;methanol is sourced from PubChem (CID 178081570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).