3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C33H36ClN5O3 — CID 158813535

About 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 158813535) has the molecular formula C33H36ClN5O3 and a molecular weight of 586.14 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 158813535
• Molecular Formula: C33H36ClN5O3
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.25
• IUPAC Name: 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3cccc(C(N)=O)c3Oc3cnc4[nH]ccc4c3)CC2)C1
• InChI: InChI=1S/C33H36ClN5O3/c1-33(41-2)12-10-27(22-6-8-25(34)9-7-22)24(19-33)21-38-14-16-39(17-15-38)29-5-3-4-28(31(35)40)30(29)42-26-18-23-11-13-36-32(23)37-20-26/h3-9,11,13,18,20H,10,12,14-17,19,21H2,1-2H3,(H2,35,40)(H,36,37)
• InChIKey: IUZDTFNXBFGVFI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 96.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 158813535) is 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3cccc(C(N)=O)c3Oc3cnc4[nH]ccc4c3)CC2)C1.

What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is IUZDTFNXBFGVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O3/c1-33(41-2)12-10-27(22-6-8-25(34)9-7-22)24(19-33)21-38-14-16-39(17-15-38)29-5-3-4-28(31(35)40)30(29)42-26-18-23-11-13-36-32(23)37-20-26/h3-9,11,13,18,20H,10,12,14-17,19,21H2,1-2H3,(H2,35,40)(H,36,37).

What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 586.14 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 158813535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).