3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

C30H35FN4O10 — CID 69105694

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 69105694) has the molecular formula C30H35FN4O10 and a molecular weight of 630.63 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

• Compound Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
• PubChem CID: 69105694
• Molecular Formula: C30H35FN4O10
• Molecular Weight: 630.63 g/mol
• Exact Mass: 630.23
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
• SMILES: Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C24H25FN4O2.C6H10O8/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h3-6,10,14,17H,7-9,11-13H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14)/t;1-,2+,3+,4-
• InChIKey: VBNUNSZVPRGWBX-OPDGLEOBSA-N
• XLogP: 0.61
• TPSA: 219.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.63
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?

The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (CID 69105694) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.

What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?

The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?

The InChIKey is VBNUNSZVPRGWBX-OPDGLEOBSA-N. The full InChI is InChI=1S/C24H25FN4O2.C6H10O8/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h3-6,10,14,17H,7-9,11-13H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14)/t;1-,2+,3+,4-.

What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 630.63 g/mol, XLogP of 0.61, 9 rotatable bonds, 6 hydrogen bond donors, and 12 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]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 69105694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).