methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate

C34H37ClN4O3 — CID 58278195

About methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate (PubChem CID 58278195) has the molecular formula C34H37ClN4O3 and a molecular weight of 585.15 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate
• PubChem CID: 58278195
• Molecular Formula: C34H37ClN4O3
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.26
• IUPAC Name: methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2cn1
• InChI: InChI=1S/C34H37ClN4O3/c1-34(2)12-10-25(29(20-34)23-4-6-26(35)7-5-23)22-38-14-16-39(17-15-38)27-8-9-28(33(40)41-3)31(19-27)42-32-18-24-11-13-36-30(24)21-37-32/h4-9,11,13,18-19,21,36H,10,12,14-17,20,22H2,1-3H3
• InChIKey: QRYFGLOQNMWEBT-UHFFFAOYSA-N
• XLogP: 7.58
• 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	585.15
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate?

The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate (CID 58278195) is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate.

What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate?

The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2cn1.

What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate?

The InChIKey is QRYFGLOQNMWEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3/c1-34(2)12-10-25(29(20-34)23-4-6-26(35)7-5-23)22-38-14-16-39(17-15-38)27-8-9-28(33(40)41-3)31(19-27)42-32-18-24-11-13-36-30(24)21-37-32/h4-9,11,13,18-19,21,36H,10,12,14-17,20,22H2,1-3H3.

What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate?

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate has a molecular weight of 585.15 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate is sourced from PubChem (CID 58278195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).