methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate

C26H33N3O3 — CID 69221688

About methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate

methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate (PubChem CID 69221688) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
• PubChem CID: 69221688
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(CC(C)(C)NC[C@@H](O)c2ccc(-n3c(C)ccc3C)nc2)cc1
• InChI: InChI=1S/C26H33N3O3/c1-18-6-7-19(2)29(18)24-13-12-22(16-27-24)23(30)17-28-26(3,4)15-21-10-8-20(9-11-21)14-25(31)32-5/h6-13,16,23,28,30H,14-15,17H2,1-5H3/t23-/m1/s1
• InChIKey: UOLXYVYPXZMYIG-HSZRJFAPSA-N
• XLogP: 3.85
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate (CID 69221688) is methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate is COC(=O)Cc1ccc(CC(C)(C)NC[C@@H](O)c2ccc(-n3c(C)ccc3C)nc2)cc1.

What is the InChIKey of methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate?

The InChIKey is UOLXYVYPXZMYIG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18-6-7-19(2)29(18)24-13-12-22(16-27-24)23(30)17-28-26(3,4)15-21-10-8-20(9-11-21)14-25(31)32-5/h6-13,16,23,28,30H,14-15,17H2,1-5H3/t23-/m1/s1.

What are the key properties of methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate?

methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate has a molecular weight of 435.57 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate is sourced from PubChem (CID 69221688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).