3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H35FN4O9 — CID 10461237

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 10461237) has the molecular formula C29H35FN4O9 and a molecular weight of 602.62 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 10461237
• Molecular Formula: C29H35FN4O9
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.24
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H27FN4O2.C6H8O7/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,14,16H,2-4,7-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: WNKSLBUXCUABCF-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 196.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 10461237) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is WNKSLBUXCUABCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2.C6H8O7/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,14,16H,2-4,7-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid?

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 602.62 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10461237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).