2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid

C34H36N4O5 — CID 88867683

About 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid

2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 88867683) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid
• PubChem CID: 88867683
• Molecular Formula: C34H36N4O5
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.27
• IUPAC Name: 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid
• SMILES: Cc1nc(CC2CCN(C3(C=O)C=CC(c4ccccc4)=CC3)CC2)nc(C(=O)NCC(=O)O)c1OCc1ccccc1
• InChI: InChI=1S/C34H36N4O5/c1-24-32(43-22-26-8-4-2-5-9-26)31(33(42)35-21-30(40)41)37-29(36-24)20-25-14-18-38(19-15-25)34(23-39)16-12-28(13-17-34)27-10-6-3-7-11-27/h2-13,16,23,25H,14-15,17-22H2,1H3,(H,35,42)(H,40,41)
• InChIKey: ZYIBGEMUNZVELB-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid (CID 88867683) is 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(C3(C=O)C=CC(c4ccccc4)=CC3)CC2)nc(C(=O)NCC(=O)O)c1OCc1ccccc1.

What is the InChIKey of 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid?

The InChIKey is ZYIBGEMUNZVELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-24-32(43-22-26-8-4-2-5-9-26)31(33(42)35-21-30(40)41)37-29(36-24)20-25-14-18-38(19-15-25)34(23-39)16-12-28(13-17-34)27-10-6-3-7-11-27/h2-13,16,23,25H,14-15,17-22H2,1H3,(H,35,42)(H,40,41).

What are the key properties of 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid?

2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 580.69 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 88867683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).