[3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate

C27H33N5O5 — CID 153229995

About [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate

[3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 153229995) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 153229995
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• SMILES: C=C(C(=O)C(C)(C)N)C(COCc1ccccc1)c1nnc2cccc(COC(=O)N3CC[C@H](O)C3)n12
• InChI: InChI=1S/C27H33N5O5/c1-18(24(34)27(2,3)28)22(17-36-15-19-8-5-4-6-9-19)25-30-29-23-11-7-10-20(32(23)25)16-37-26(35)31-13-12-21(33)14-31/h4-11,21-22,33H,1,12-17,28H2,2-3H3/t21-,22?/m0/s1
• InChIKey: WPJDFPBJUPOZDQ-HMTLIYDFSA-N
• XLogP: 2.60
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate (CID 153229995) is [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate is C=C(C(=O)C(C)(C)N)C(COCc1ccccc1)c1nnc2cccc(COC(=O)N3CC[C@H](O)C3)n12.

What is the InChIKey of [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate?

The InChIKey is WPJDFPBJUPOZDQ-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-18(24(34)27(2,3)28)22(17-36-15-19-8-5-4-6-9-19)25-30-29-23-11-7-10-20(32(23)25)16-37-26(35)31-13-12-21(33)14-31/h4-11,21-22,33H,1,12-17,28H2,2-3H3/t21-,22?/m0/s1.

What are the key properties of [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate?

[3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-amino-5-methyl-3-methylidene-4-oxo-1-phenylmethoxyhexan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 153229995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).