[(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate

C22H29N3O5 — CID 135619306

About [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate

[(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate (PubChem CID 135619306) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate
• PubChem CID: 135619306
• Molecular Formula: C22H29N3O5
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.21
• IUPAC Name: [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate
• SMILES: CCCC(=O)OC[C@H](O)CN1CCc2nc(Cc3cccc(OC)c3)[nH]c(=O)c2C1
• InChI: InChI=1S/C22H29N3O5/c1-3-5-21(27)30-14-16(26)12-25-9-8-19-18(13-25)22(28)24-20(23-19)11-15-6-4-7-17(10-15)29-2/h4,6-7,10,16,26H,3,5,8-9,11-14H2,1-2H3,(H,23,24,28)/t16-/m1/s1
• InChIKey: MWOXGTWBKBMYLG-MRXNPFEDSA-N
• XLogP: 1.43
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate (CID 135619306) is [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate is CCCC(=O)OC[C@H](O)CN1CCc2nc(Cc3cccc(OC)c3)[nH]c(=O)c2C1.

What is the InChIKey of [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate?

The InChIKey is MWOXGTWBKBMYLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-3-5-21(27)30-14-16(26)12-25-9-8-19-18(13-25)22(28)24-20(23-19)11-15-6-4-7-17(10-15)29-2/h4,6-7,10,16,26H,3,5,8-9,11-14H2,1-2H3,(H,23,24,28)/t16-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate?

[(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate has a molecular weight of 415.49 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate is sourced from PubChem (CID 135619306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).