3-cyclopentylpropanoic 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

C31H41FN4O4 — CID 70675272

About 3-cyclopentylpropanoic 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

3-cyclopentylpropanoic 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 (PubChem CID 70675272) has the molecular formula C31H41FN4O4 and a molecular weight of 552.69 g/mol. Its IUPAC name is 3-cyclopentylpropanoic 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.

Molecular Properties

• Compound Name: 3-cyclopentylpropanoic 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
• PubChem CID: 70675272
• Molecular Formula: C31H41FN4O4
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.31
• IUPAC Name: 3-cyclopentylpropanoic 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
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.O=C(O)CCC1CCCC1
• InChI: InChI=1S/C23H27FN4O2.C8H14O2/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;9-8(10)6-5-7-3-1-2-4-7/h5-6,14,16H,2-4,7-13H2,1H3;7H,1-6H2,(H,9,10)
• InChIKey: NFODHOXVZLLHPD-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 101.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylpropanoic 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?

The IUPAC name of 3-cyclopentylpropanoic 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 (CID 70675272) is 3-cyclopentylpropanoic 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.

What is the SMILES notation for 3-cyclopentylpropanoic 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?

The canonical SMILES for 3-cyclopentylpropanoic 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 is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.O=C(O)CCC1CCCC1.

What is the InChIKey of 3-cyclopentylpropanoic 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?

The InChIKey is NFODHOXVZLLHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2.C8H14O2/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;9-8(10)6-5-7-3-1-2-4-7/h5-6,14,16H,2-4,7-13H2,1H3;7H,1-6H2,(H,9,10).

What are the key properties of 3-cyclopentylpropanoic 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?

3-cyclopentylpropanoic 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 has a molecular weight of 552.69 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentylpropanoic 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 is sourced from PubChem (CID 70675272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).