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

C35H40N4O3 — CID 178081578

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

methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (PubChem CID 178081578) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
• PubChem CID: 178081578
• Molecular Formula: C35H40N4O3
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.31
• IUPAC Name: methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(C)cc4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C35H40N4O3/c1-24-5-7-25(8-6-24)31-21-35(2,3)13-11-27(31)23-38-15-17-39(18-16-38)28-9-10-30(34(40)41-4)32(20-28)42-29-19-26-12-14-36-33(26)37-22-29/h5-10,12,14,19-20,22H,11,13,15-18,21,23H2,1-4H3,(H,36,37)
• InChIKey: BSVZDAIGJXJGDF-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (CID 178081578) is methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

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

The canonical SMILES for methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(C)cc4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is BSVZDAIGJXJGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-24-5-7-25(8-6-24)31-21-35(2,3)13-11-27(31)23-38-15-17-39(18-16-38)28-9-10-30(34(40)41-4)32(20-28)42-29-19-26-12-14-36-33(26)37-22-29/h5-10,12,14,19-20,22H,11,13,15-18,21,23H2,1-4H3,(H,36,37).

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

methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate has a molecular weight of 564.73 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is sourced from PubChem (CID 178081578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).