2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

C42H47N5O4 — CID 87753839

About 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 87753839) has the molecular formula C42H47N5O4 and a molecular weight of 685.87 g/mol. Its IUPAC name is 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
• PubChem CID: 87753839
• Molecular Formula: C42H47N5O4
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.36
• IUPAC Name: 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
• SMILES: C#Cc1ccc([C@H]2N=C(c3ccc(C(C)(C)C)cc3OCC)N(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)[C@@H]2c2ccc(C#C)cc2)cc1
• InChI: InChI=1S/C42H47N5O4/c1-7-30-10-14-32(15-11-30)38-39(33-16-12-31(8-2)13-17-33)47(40(43-38)35-19-18-34(42(4,5)6)28-36(35)51-9-3)41(49)46-22-20-44(21-23-46)29-37(48)45-24-26-50-27-25-45/h1-2,10-19,28,38-39H,9,20-27,29H2,3-6H3/t38-,39-/m1/s1
• InChIKey: DHFCCCKJLBAPSA-LJEWAXOPSA-N
• XLogP: 5.49
• TPSA: 77.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 87753839) is 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is C#Cc1ccc([C@H]2N=C(c3ccc(C(C)(C)C)cc3OCC)N(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)[C@@H]2c2ccc(C#C)cc2)cc1.

What is the InChIKey of 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The InChIKey is DHFCCCKJLBAPSA-LJEWAXOPSA-N. The full InChI is InChI=1S/C42H47N5O4/c1-7-30-10-14-32(15-11-30)38-39(33-16-12-31(8-2)13-17-33)47(40(43-38)35-19-18-34(42(4,5)6)28-36(35)51-9-3)41(49)46-22-20-44(21-23-46)29-37(48)45-24-26-50-27-25-45/h1-2,10-19,28,38-39H,9,20-27,29H2,3-6H3/t38-,39-/m1/s1.

What are the key properties of 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 685.87 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 87753839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).