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

C39H41N5O4S — CID 164896762

About methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]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-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (PubChem CID 164896762) has the molecular formula C39H41N5O4S and a molecular weight of 675.86 g/mol. Its IUPAC name is methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]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-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
• PubChem CID: 164896762
• Molecular Formula: C39H41N5O4S
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.29
• IUPAC Name: methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4cc(C(=O)Nc5ccccc5)cs4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C39H41N5O4S/c1-39(2)13-11-27(33(22-39)35-20-28(25-49-35)37(45)42-29-7-5-4-6-8-29)24-43-15-17-44(18-16-43)30-9-10-32(38(46)47-3)34(21-30)48-31-19-26-12-14-40-36(26)41-23-31/h4-10,12,14,19-21,23,25H,11,13,15-18,22,24H2,1-3H3,(H,40,41)(H,42,45)
• InChIKey: JXLRSTQMTHTIKD-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]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-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (CID 164896762) is methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]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-(phenylcarbamoyl)thiophen-2-yl]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-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4cc(C(=O)Nc5ccccc5)cs4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is JXLRSTQMTHTIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O4S/c1-39(2)13-11-27(33(22-39)35-20-28(25-49-35)37(45)42-29-7-5-4-6-8-29)24-43-15-17-44(18-16-43)30-9-10-32(38(46)47-3)34(21-30)48-31-19-26-12-14-40-36(26)41-23-31/h4-10,12,14,19-21,23,25H,11,13,15-18,22,24H2,1-3H3,(H,40,41)(H,42,45).

What are the key properties of methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]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-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate has a molecular weight of 675.86 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is sourced from PubChem (CID 164896762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).