methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate

C30H41N5O3 — CID 71211347

About methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate

methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate (PubChem CID 71211347) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate
• PubChem CID: 71211347
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate
• SMILES: CCc1cc(CC[C@@H](C/C(O)=C(/Cc2nc3nc(C)cc(C)n3n2)C(=O)OC)C2CCCC2)cc(CC)n1
• InChI: InChI=1S/C30H41N5O3/c1-6-24-15-21(16-25(7-2)32-24)12-13-23(22-10-8-9-11-22)17-27(36)26(29(37)38-5)18-28-33-30-31-19(3)14-20(4)35(30)34-28/h14-16,22-23,36H,6-13,17-18H2,1-5H3/b27-26+/t23-/m0/s1
• InChIKey: MJZHAYPDYWASAC-YQMJRWHPSA-N
• XLogP: 5.62
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate?

The IUPAC name of methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate (CID 71211347) is methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate.

What is the SMILES notation for methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate?

The canonical SMILES for methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate is CCc1cc(CC[C@@H](C/C(O)=C(/Cc2nc3nc(C)cc(C)n3n2)C(=O)OC)C2CCCC2)cc(CC)n1.

What is the InChIKey of methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate?

The InChIKey is MJZHAYPDYWASAC-YQMJRWHPSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-6-24-15-21(16-25(7-2)32-24)12-13-23(22-10-8-9-11-22)17-27(36)26(29(37)38-5)18-28-33-30-31-19(3)14-20(4)35(30)34-28/h14-16,22-23,36H,6-13,17-18H2,1-5H3/b27-26+/t23-/m0/s1.

What are the key properties of methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate?

methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate has a molecular weight of 519.69 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,5S)-5-cyclopentyl-7-(2,6-diethyl-4-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxyhept-2-enoate is sourced from PubChem (CID 71211347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).