methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate

C39H45N5O5S2 — CID 164896779

About methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate

methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate (PubChem CID 164896779) has the molecular formula C39H45N5O5S2 and a molecular weight of 727.95 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
• PubChem CID: 164896779
• Molecular Formula: C39H45N5O5S2
• Molecular Weight: 727.95 g/mol
• Exact Mass: 727.29
• IUPAC Name: methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4cc(N)cs4)CC(C)(C)CC3)CC2)cc1Oc1cnc2c(ccn2S(=O)(=O)C2(C)C=CC=CC2)c1
• InChI: InChI=1S/C39H45N5O5S2/c1-38(2)14-10-28(33(23-38)35-21-29(40)26-50-35)25-42-16-18-43(19-17-42)30-8-9-32(37(45)48-4)34(22-30)49-31-20-27-11-15-44(36(27)41-24-31)51(46,47)39(3)12-6-5-7-13-39/h5-9,11-12,15,20-22,24,26H,10,13-14,16-19,23,25,40H2,1-4H3
• InChIKey: IUZUJAROAUAFKI-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 119.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.95
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The IUPAC name of methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate (CID 164896779) is methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate.

What is the SMILES notation for methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The canonical SMILES for methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4cc(N)cs4)CC(C)(C)CC3)CC2)cc1Oc1cnc2c(ccn2S(=O)(=O)C2(C)C=CC=CC2)c1.

What is the InChIKey of methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The InChIKey is IUZUJAROAUAFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O5S2/c1-38(2)14-10-28(33(23-38)35-21-29(40)26-50-35)25-42-16-18-43(19-17-42)30-8-9-32(37(45)48-4)34(22-30)49-31-20-27-11-15-44(36(27)41-24-31)51(46,47)39(3)12-6-5-7-13-39/h5-9,11-12,15,20-22,24,26H,10,13-14,16-19,23,25,40H2,1-4H3.

What are the key properties of methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate has a molecular weight of 727.95 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[2-(4-aminothiophen-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate is sourced from PubChem (CID 164896779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).