methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate

C41H53F2N5O5 — CID 142886980

About methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate

methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate (PubChem CID 142886980) has the molecular formula C41H53F2N5O5 and a molecular weight of 733.90 g/mol. Its IUPAC name is methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate
• PubChem CID: 142886980
• Molecular Formula: C41H53F2N5O5
• Molecular Weight: 733.90 g/mol
• Exact Mass: 733.40
• IUPAC Name: methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate
• SMILES: C=CC(F)(F)c1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)OC)CC3)CC2)ccc1C
• InChI: InChI=1S/C41H53F2N5O5/c1-4-41(42,43)35-24-29(10-9-28(35)2)23-33(39(51)47-19-13-31(14-20-47)30-11-17-45(18-12-30)27-38(50)53-3)25-37(49)46-21-15-34(16-22-46)48-26-32-7-5-6-8-36(32)44-40(48)52/h4-10,24,30-31,33-34H,1,11-23,25-27H2,2-3H3,(H,44,52)
• InChIKey: CXVZTAWJDDBEPG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.90
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The IUPAC name of methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate (CID 142886980) is methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate is C=CC(F)(F)c1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)OC)CC3)CC2)ccc1C.

What is the InChIKey of methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The InChIKey is CXVZTAWJDDBEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F2N5O5/c1-4-41(42,43)35-24-29(10-9-28(35)2)23-33(39(51)47-19-13-31(14-20-47)30-11-17-45(18-12-30)27-38(50)53-3)25-37(49)46-21-15-34(16-22-46)48-26-32-7-5-6-8-36(32)44-40(48)52/h4-10,24,30-31,33-34H,1,11-23,25-27H2,2-3H3,(H,44,52).

What are the key properties of methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate has a molecular weight of 733.90 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[1-[2-[[3-(1,1-difluoroprop-2-enyl)-4-methylphenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 142886980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).