[2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate

C33H43ClN4O6 — CID 175457364

About [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate

[2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175457364) has the molecular formula C33H43ClN4O6 and a molecular weight of 627.18 g/mol. Its IUPAC name is [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 175457364
• Molecular Formula: C33H43ClN4O6
• Molecular Weight: 627.18 g/mol
• Exact Mass: 626.29
• IUPAC Name: [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
• SMILES: COc1nc(OCC2(OCCN3CCCCC3)C=CC=C(c3ccccc3)C2(C)Cl)nc(OC)c1COC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C33H43ClN4O6/c1-32(34)26(24-12-6-4-7-13-24)14-10-16-33(32,44-21-20-38-18-8-5-9-19-38)23-43-31-36-28(40-2)25(29(37-31)41-3)22-42-30(39)27-15-11-17-35-27/h4,6-7,10,12-14,16,27,35H,5,8-9,11,15,17-23H2,1-3H3/t27-,32?,33?/m0/s1
• InChIKey: IYYHPWSWAAMNRI-BECFNDGMSA-N
• XLogP: 4.56
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.18
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (CID 175457364) is [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is COc1nc(OCC2(OCCN3CCCCC3)C=CC=C(c3ccccc3)C2(C)Cl)nc(OC)c1COC(=O)[C@@H]1CCCN1.

What is the InChIKey of [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

The InChIKey is IYYHPWSWAAMNRI-BECFNDGMSA-N. The full InChI is InChI=1S/C33H43ClN4O6/c1-32(34)26(24-12-6-4-7-13-24)14-10-16-33(32,44-21-20-38-18-8-5-9-19-38)23-43-31-36-28(40-2)25(29(37-31)41-3)22-42-30(39)27-15-11-17-35-27/h4,6-7,10,12-14,16,27,35H,5,8-9,11,15,17-23H2,1-3H3/t27-,32?,33?/m0/s1.

What are the key properties of [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?

[2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 627.18 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175457364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).