ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate

C36H41ClN4O4 — CID 155217034

About ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate

ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 155217034) has the molecular formula C36H41ClN4O4 and a molecular weight of 629.20 g/mol. Its IUPAC name is ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate
• PubChem CID: 155217034
• Molecular Formula: C36H41ClN4O4
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.28
• IUPAC Name: ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate
• SMILES: CCOC(=O)C1C(Oc2cnc3[nH]ccc3c2)=CC(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CC3)COC4)CC2)=CC1C
• InChI: InChI=1S/C36H41ClN4O4/c1-3-44-35(42)33-24(2)16-29(18-32(33)45-30-17-26-9-11-38-34(26)39-20-30)41-14-12-40(13-15-41)21-27-8-10-36(22-43-23-36)19-31(27)25-4-6-28(37)7-5-25/h4-7,9,11,16-18,20,24,33H,3,8,10,12-15,19,21-23H2,1-2H3,(H,38,39)
• InChIKey: BHCZUQSAILWEQN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 79.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate?

The IUPAC name of ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate (CID 155217034) is ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C(Oc2cnc3[nH]ccc3c2)=CC(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CC3)COC4)CC2)=CC1C.

What is the InChIKey of ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate?

The InChIKey is BHCZUQSAILWEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN4O4/c1-3-44-35(42)33-24(2)16-29(18-32(33)45-30-17-26-9-11-38-34(26)39-20-30)41-14-12-40(13-15-41)21-27-8-10-36(22-43-23-36)19-31(27)25-4-6-28(37)7-5-25/h4-7,9,11,16-18,20,24,33H,3,8,10,12-15,19,21-23H2,1-2H3,(H,38,39).

What are the key properties of ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate?

ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 629.20 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 155217034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).