ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C29H33N5O4 — CID 143396956

About ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 143396956) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
• PubChem CID: 143396956
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
• SMILES: CCOC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)nc2ccccc12)C(C)C
• InChI: InChI=1S/C29H33N5O4/c1-4-37-29(36)26(19(2)3)32-27-21-10-6-7-11-22(21)30-25(31-27)18-33-13-15-34(16-14-33)28(35)24-17-20-9-5-8-12-23(20)38-24/h5-12,17,19,26H,4,13-16,18H2,1-3H3,(H,30,31,32)/t26-/m0/s1
• InChIKey: PUMCQNFCWDDKQI-SANMLTNESA-N
• XLogP: 4.33
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?

The IUPAC name of ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 143396956) is ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)nc2ccccc12)C(C)C.

What is the InChIKey of ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?

The InChIKey is PUMCQNFCWDDKQI-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N5O4/c1-4-37-29(36)26(19(2)3)32-27-21-10-6-7-11-22(21)30-25(31-27)18-33-13-15-34(16-14-33)28(35)24-17-20-9-5-8-12-23(20)38-24/h5-12,17,19,26H,4,13-16,18H2,1-3H3,(H,30,31,32)/t26-/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?

ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 515.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 143396956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).