(2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid

C35H47ClN4O7 — CID 175457314

About (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175457314) has the molecular formula C35H47ClN4O7 and a molecular weight of 671.24 g/mol. Its IUPAC name is (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175457314
• Molecular Formula: C35H47ClN4O7
• Molecular Weight: 671.24 g/mol
• Exact Mass: 670.31
• IUPAC Name: (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1nc(OCC2(OCCCN3CCOCC3)C=CC=C(c3ccccc3)C2(Cl)C(C)C)nc(OC)c1CN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C35H47ClN4O7/c1-25(2)35(36)28(26-11-6-5-7-12-26)13-8-15-34(35,47-20-10-16-39-18-21-45-22-19-39)24-46-33-37-30(43-3)27(31(38-33)44-4)23-40-17-9-14-29(40)32(41)42/h5-8,11-13,15,25,29H,9-10,14,16-24H2,1-4H3,(H,41,42)/t29-,34?,35?/m0/s1
• InChIKey: FDVOMUUULUIOJI-HYPNSEBQSA-N
• XLogP: 4.69
• TPSA: 115.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.24
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175457314) is (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid is COc1nc(OCC2(OCCCN3CCOCC3)C=CC=C(c3ccccc3)C2(Cl)C(C)C)nc(OC)c1CN1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FDVOMUUULUIOJI-HYPNSEBQSA-N. The full InChI is InChI=1S/C35H47ClN4O7/c1-25(2)35(36)28(26-11-6-5-7-12-26)13-8-15-34(35,47-20-10-16-39-18-21-45-22-19-39)24-46-33-37-30(43-3)27(31(38-33)44-4)23-40-17-9-14-29(40)32(41)42/h5-8,11-13,15,25,29H,9-10,14,16-24H2,1-4H3,(H,41,42)/t29-,34?,35?/m0/s1.

What are the key properties of (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 671.24 g/mol, XLogP of 4.69, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175457314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).