[4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

C33H43ClN2O6 — CID 145007578

About [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

[4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 145007578) has the molecular formula C33H43ClN2O6 and a molecular weight of 599.17 g/mol. Its IUPAC name is [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 145007578
• Molecular Formula: C33H43ClN2O6
• Molecular Weight: 599.17 g/mol
• Exact Mass: 598.28
• IUPAC Name: [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccc(OC(C)(C)CCOC(C)(C)C)cc2)[C@@H](c2ccc(Cl)nc2)CC(=O)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C33H43ClN2O6/c1-22-30(27(24-11-14-28(34)35-19-24)18-29(37)36(22)20-26-8-7-16-39-26)31(38)40-21-23-9-12-25(13-10-23)42-33(5,6)15-17-41-32(2,3)4/h9-14,19,26-27H,7-8,15-18,20-21H2,1-6H3/t26-,27+/m0/s1
• InChIKey: FGSJYJSFNDBOID-RRPNLBNLSA-N
• XLogP: 6.61
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.17
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 145007578) is [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccc(OC(C)(C)CCOC(C)(C)C)cc2)[C@@H](c2ccc(Cl)nc2)CC(=O)N1C[C@@H]1CCCO1.

What is the InChIKey of [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The InChIKey is FGSJYJSFNDBOID-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H43ClN2O6/c1-22-30(27(24-11-14-28(34)35-19-24)18-29(37)36(22)20-26-8-7-16-39-26)31(38)40-21-23-9-12-25(13-10-23)42-33(5,6)15-17-41-32(2,3)4/h9-14,19,26-27H,7-8,15-18,20-21H2,1-6H3/t26-,27+/m0/s1.

What are the key properties of [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

[4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 599.17 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyphenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 145007578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).