ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate

C38H52BrN7O5 — CID 10440163

About ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate

ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 10440163) has the molecular formula C38H52BrN7O5 and a molecular weight of 766.78 g/mol. Its IUPAC name is ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate
• PubChem CID: 10440163
• Molecular Formula: C38H52BrN7O5
• Molecular Weight: 766.78 g/mol
• Exact Mass: 765.32
• IUPAC Name: ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(N2CCN(C(=O)C(Cc3cc(C)c(Br)c(C)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C38H52BrN7O5/c1-4-51-34(47)25-42-13-9-30(10-14-42)43-17-19-44(20-18-43)36(48)33(23-28-21-26(2)35(39)27(3)22-28)41-37(49)45-15-11-31(12-16-45)46-24-29-7-5-6-8-32(29)40-38(46)50/h5-8,21-22,30-31,33H,4,9-20,23-25H2,1-3H3,(H,40,50)(H,41,49)
• InChIKey: JNNGNIKBWMDZIG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.78
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate (CID 10440163) is ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(N2CCN(C(=O)C(Cc3cc(C)c(Br)c(C)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate?

The InChIKey is JNNGNIKBWMDZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52BrN7O5/c1-4-51-34(47)25-42-13-9-30(10-14-42)43-17-19-44(20-18-43)36(48)33(23-28-21-26(2)35(39)27(3)22-28)41-37(49)45-15-11-31(12-16-45)46-24-29-7-5-6-8-32(29)40-38(46)50/h5-8,21-22,30-31,33H,4,9-20,23-25H2,1-3H3,(H,40,50)(H,41,49).

What are the key properties of ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate?

ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 766.78 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[3-(4-bromo-3,5-dimethylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 10440163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).