3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid

C30H35N5O4 — CID 67558832

About 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid

3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid (PubChem CID 67558832) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid
• PubChem CID: 67558832
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid
• SMILES: CN1CC(O)CN=C1Nc1cccc(CC(=O)N2CCC(C(CC(=O)O)c3cnc4ccccc4c3)CC2)c1
• InChI: InChI=1S/C30H35N5O4/c1-34-19-25(36)18-32-30(34)33-24-7-4-5-20(13-24)14-28(37)35-11-9-21(10-12-35)26(16-29(38)39)23-15-22-6-2-3-8-27(22)31-17-23/h2-8,13,15,17,21,25-26,36H,9-12,14,16,18-19H2,1H3,(H,32,33)(H,38,39)
• InChIKey: ICEGAMMGGZOXOF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid?

The IUPAC name of 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid (CID 67558832) is 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid.

What is the SMILES notation for 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid?

The canonical SMILES for 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid is CN1CC(O)CN=C1Nc1cccc(CC(=O)N2CCC(C(CC(=O)O)c3cnc4ccccc4c3)CC2)c1.

What is the InChIKey of 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid?

The InChIKey is ICEGAMMGGZOXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-34-19-25(36)18-32-30(34)33-24-7-4-5-20(13-24)14-28(37)35-11-9-21(10-12-35)26(16-29(38)39)23-15-22-6-2-3-8-27(22)31-17-23/h2-8,13,15,17,21,25-26,36H,9-12,14,16,18-19H2,1H3,(H,32,33)(H,38,39).

What are the key properties of 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid?

3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid has a molecular weight of 529.64 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[3-[(5-hydroxy-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 67558832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).