MZHZZWBHUDTHMO-UHFFFAOYSA-N

C₃₉H₅₂N₄O₅ — CID 121294391

About MZHZZWBHUDTHMO-UHFFFAOYSA-N

MZHZZWBHUDTHMO-UHFFFAOYSA-N (PubChem CID 121294391) has the molecular formula C₃₉H₅₂N₄O₅ and a molecular weight of 656.87 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

• Compound Name: MZHZZWBHUDTHMO-UHFFFAOYSA-N
• PubChem CID: 121294391
• Molecular Formula: C₃₉H₅₂N₄O₅
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.39
• IUPAC Name: ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
• SMILES: CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cc(C)cc(C)n3)CC2)c1)C1CC1
• InChI: InChI=1S/C39H52N4O5/c1-8-47-37(44)23-33(29-9-10-29)30-13-16-40-36(21-30)48-24-28-14-17-42(18-15-28)34-22-31(46-7)11-12-32(34)38(45)43(25-39(4,5)6)35-20-26(2)19-27(3)41-35/h11-13,16,19-22,28-29,33H,8-10,14-15,17-18,23-25H2,1-7H3
• InChIKey: MZHZZWBHUDTHMO-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 94.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of MZHZZWBHUDTHMO-UHFFFAOYSA-N?

The IUPAC name of MZHZZWBHUDTHMO-UHFFFAOYSA-N (CID 121294391) is ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

What is the SMILES notation for MZHZZWBHUDTHMO-UHFFFAOYSA-N?

The canonical SMILES for MZHZZWBHUDTHMO-UHFFFAOYSA-N is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cc(C)cc(C)n3)CC2)c1)C1CC1.

What is the InChIKey of MZHZZWBHUDTHMO-UHFFFAOYSA-N?

The InChIKey is MZHZZWBHUDTHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O5/c1-8-47-37(44)23-33(29-9-10-29)30-13-16-40-36(21-30)48-24-28-14-17-42(18-15-28)34-22-31(46-7)11-12-32(34)38(45)43(25-39(4,5)6)35-20-26(2)19-27(3)41-35/h11-13,16,19-22,28-29,33H,8-10,14-15,17-18,23-25H2,1-7H3.

What are the key properties of MZHZZWBHUDTHMO-UHFFFAOYSA-N?

MZHZZWBHUDTHMO-UHFFFAOYSA-N has a molecular weight of 656.87 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for MZHZZWBHUDTHMO-UHFFFAOYSA-N is sourced from PubChem (CID 121294391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121294391 — identifiers, structure, computed properties (public domain)

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