ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C31H42N4O7 — CID 66651657

About ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 66651657) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 66651657
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H42N4O7/c1-5-41-30(40)35-17-15-34(16-18-35)29(39)24(13-14-27(37)42-31(2,3)4)33-28(38)26-21-22(10-9-19-36)20-25(32-26)23-11-7-6-8-12-23/h6-8,11-12,20-21,24,36H,5,9-10,13-19H2,1-4H3,(H,33,38)
• InChIKey: NWROUJFZRNUYMZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 66651657) is ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is NWROUJFZRNUYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-5-41-30(40)35-17-15-34(16-18-35)29(39)24(13-14-27(37)42-31(2,3)4)33-28(38)26-21-22(10-9-19-36)20-25(32-26)23-11-7-6-8-12-23/h6-8,11-12,20-21,24,36H,5,9-10,13-19H2,1-4H3,(H,33,38).

What are the key properties of ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).