2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid

C31H35F2N3O8 — CID 59587145

About 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid

2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid (PubChem CID 59587145) has the molecular formula C31H35F2N3O8 and a molecular weight of 615.63 g/mol. Its IUPAC name is 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid
• PubChem CID: 59587145
• Molecular Formula: C31H35F2N3O8
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.24
• IUPAC Name: 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid
• SMILES: O=CN1CCC(n2c(=O)n(Cc3ccc(OC4CCCC4)c(OCC(=O)O)c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1
• InChI: InChI=1S/C31H35F2N3O8/c32-15-24(16-33)43-23-6-7-26-25(14-23)30(40)35(31(41)36(26)21-9-11-34(19-37)12-10-21)17-20-5-8-27(44-22-3-1-2-4-22)28(13-20)42-18-29(38)39/h5-8,13-14,19,21-22,24H,1-4,9-12,15-18H2,(H,38,39)
• InChIKey: HAOAZVREHIVNLC-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 129.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid (CID 59587145) is 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid is O=CN1CCC(n2c(=O)n(Cc3ccc(OC4CCCC4)c(OCC(=O)O)c3)c(=O)c3cc(OC(CF)CF)ccc32)CC1.

What is the InChIKey of 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid?

The InChIKey is HAOAZVREHIVNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O8/c32-15-24(16-33)43-23-6-7-26-25(14-23)30(40)35(31(41)36(26)21-9-11-34(19-37)12-10-21)17-20-5-8-27(44-22-3-1-2-4-22)28(13-20)42-18-29(38)39/h5-8,13-14,19,21-22,24H,1-4,9-12,15-18H2,(H,38,39).

What are the key properties of 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid?

2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid has a molecular weight of 615.63 g/mol, XLogP of 3.48, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclopentyloxy-5-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 59587145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).