4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid

C31H40N4O5 — CID 59663148

About 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid

4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid (PubChem CID 59663148) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid
• PubChem CID: 59663148
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(OCCCC(=O)O)ccc1CN1CCc2c(ncnc2NC(=O)CC23CC4CC(CC(C4)C2)C3)C1
• InChI: InChI=1S/C31H40N4O5/c1-39-27-12-24(40-8-2-3-29(37)38)5-4-23(27)17-35-7-6-25-26(18-35)32-19-33-30(25)34-28(36)16-31-13-20-9-21(14-31)11-22(10-20)15-31/h4-5,12,19-22H,2-3,6-11,13-18H2,1H3,(H,37,38)(H,32,33,34,36)
• InChIKey: HQZHRHPBDRAKII-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid (CID 59663148) is 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid is COc1cc(OCCCC(=O)O)ccc1CN1CCc2c(ncnc2NC(=O)CC23CC4CC(CC(C4)C2)C3)C1.

What is the InChIKey of 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid?

The InChIKey is HQZHRHPBDRAKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-39-27-12-24(40-8-2-3-29(37)38)5-4-23(27)17-35-7-6-25-26(18-35)32-19-33-30(25)34-28(36)16-31-13-20-9-21(14-31)11-22(10-20)15-31/h4-5,12,19-22H,2-3,6-11,13-18H2,1H3,(H,37,38)(H,32,33,34,36).

What are the key properties of 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid?

4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid has a molecular weight of 548.68 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[2-(1-adamantyl)acetyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methyl]-3-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 59663148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).