ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate

C26H36FN3O5 — CID 59311209

IUPACethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate
SMILESCCOC(=O)C(CCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)OC
InChIInChI=1S/C26H36FN3O5/c1-3-35-25(32)23(34-2)13-14-29-24(31)19-15-20(27)21(28-17-9-5-4-6-10-17)16-22(19)30(26(29)33)18-11-7-8-12-18/h15-18,23,28H,3-14H2,1-2H3
InChIKeyAMPAASGQPORFJA-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.13
Rot. Bonds9

About ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate

ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate (PubChem CID 59311209) has the molecular formula C26H36FN3O5 and a molecular weight of 489.59 g/mol. Its IUPAC name is ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate.

Molecular Properties

Compound Nameethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate
PubChem CID59311209
Molecular FormulaC26H36FN3O5
Molecular Weight489.59 g/mol
Exact Mass489.26
IUPAC Nameethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate
SMILESCCOC(=O)C(CCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)OC
InChIInChI=1S/C26H36FN3O5/c1-3-35-25(32)23(34-2)13-14-29-24(31)19-15-20(27)21(28-17-9-5-4-6-10-17)16-22(19)30(26(29)33)18-11-7-8-12-18/h15-18,23,28H,3-14H2,1-2H3
InChIKeyAMPAASGQPORFJA-UHFFFAOYSA-N
XLogP4.13
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate?
The IUPAC name of ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate (CID 59311209) is ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate.
What is the SMILES notation for ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate?
The canonical SMILES for ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate is CCOC(=O)C(CCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)OC.
What is the InChIKey of ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate?
The InChIKey is AMPAASGQPORFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5/c1-3-35-25(32)23(34-2)13-14-29-24(31)19-15-20(27)21(28-17-9-5-4-6-10-17)16-22(19)30(26(29)33)18-11-7-8-12-18/h15-18,23,28H,3-14H2,1-2H3.
What are the key properties of ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate?
ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate has a molecular weight of 489.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate is sourced from PubChem (CID 59311209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).