Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

C₃₆H₅₂N₆O₄ — CID 142552025

About Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 142552025) has the molecular formula C₃₆H₅₂N₆O₄ and a molecular weight of 632.85 g/mol. Its IUPAC name is ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 142552025
• Molecular Formula: C₃₆H₅₂N₆O₄
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.41
• IUPAC Name: ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: CC.CC(C)C(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C34H46N6O4.C2H6/c1-25(2)29(26-7-5-4-6-8-26)22-32(42)39-15-12-34(44,13-16-39)23-40-24-35-30-21-27(9-10-28(30)33(40)43)36-31(41)11-14-38-19-17-37(3)18-20-38;1-2/h4-10,21,24-25,29,44H,11-20,22-23H2,1-3H3,(H,36,41);1-2H3
• InChIKey: WRCCVNZCYCWFDP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 142552025) is ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is CC.CC(C)C(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1.

What is the InChIKey of Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is WRCCVNZCYCWFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O4.C2H6/c1-25(2)29(26-7-5-4-6-8-26)22-32(42)39-15-12-34(44,13-16-39)23-40-24-35-30-21-27(9-10-28(30)33(40)43)36-31(41)11-14-38-19-17-37(3)18-20-38;1-2/h4-10,21,24-25,29,44H,11-20,22-23H2,1-3H3,(H,36,41);1-2H3.

What are the key properties of Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?

Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 632.85 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 142552025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142552025 — identifiers, structure, computed properties (public domain)

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