5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid

C26H34FN3O5 — CID 59311163

About 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid

5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid (PubChem CID 59311163) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid
• PubChem CID: 59311163
• Molecular Formula: C26H34FN3O5
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.25
• IUPAC Name: 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid
• SMILES: CC(C)(CC(=O)O)C(=O)Cn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C26H34FN3O5/c1-26(2,14-23(32)33)22(31)15-29-24(34)18-12-19(27)20(28-16-8-4-3-5-9-16)13-21(18)30(25(29)35)17-10-6-7-11-17/h12-13,16-17,28H,3-11,14-15H2,1-2H3,(H,32,33)
• InChIKey: DNVMNCGMVIAMII-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 110.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid?

The IUPAC name of 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid (CID 59311163) is 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid.

What is the SMILES notation for 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid?

The canonical SMILES for 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid is CC(C)(CC(=O)O)C(=O)Cn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O.

What is the InChIKey of 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid?

The InChIKey is DNVMNCGMVIAMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-26(2,14-23(32)33)22(31)15-29-24(34)18-12-19(27)20(28-16-8-4-3-5-9-16)13-21(18)30(25(29)35)17-10-6-7-11-17/h12-13,16-17,28H,3-11,14-15H2,1-2H3,(H,32,33).

What are the key properties of 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid?

5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid has a molecular weight of 487.57 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-3,3-dimethyl-4-oxopentanoic acid is sourced from PubChem (CID 59311163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).