ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate

C33H40Cl2N4O5 — CID 22945614

About ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate

ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate (PubChem CID 22945614) has the molecular formula C33H40Cl2N4O5 and a molecular weight of 643.61 g/mol. Its IUPAC name is ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate
• PubChem CID: 22945614
• Molecular Formula: C33H40Cl2N4O5
• Molecular Weight: 643.61 g/mol
• Exact Mass: 642.24
• IUPAC Name: ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate
• SMILES: CCOC(=O)CC1CCN(C(=O)[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C33H40Cl2N4O5/c1-2-44-31(41)19-22-9-13-38(14-10-22)32(42)25(17-23-7-8-27(34)28(35)18-23)20-30(40)37-15-11-26(12-16-37)39-21-24-5-3-4-6-29(24)36-33(39)43/h3-8,18,22,25-26H,2,9-17,19-21H2,1H3,(H,36,43)/t25-/m1/s1
• InChIKey: AVHQEPGNQQMIPB-RUZDIDTESA-N
• XLogP: 5.77
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate (CID 22945614) is ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate?

The InChIKey is AVHQEPGNQQMIPB-RUZDIDTESA-N. The full InChI is InChI=1S/C33H40Cl2N4O5/c1-2-44-31(41)19-22-9-13-38(14-10-22)32(42)25(17-23-7-8-27(34)28(35)18-23)20-30(40)37-15-11-26(12-16-37)39-21-24-5-3-4-6-29(24)36-33(39)43/h3-8,18,22,25-26H,2,9-17,19-21H2,1H3,(H,36,43)/t25-/m1/s1.

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

ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate has a molecular weight of 643.61 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 22945614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).