5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid

C19H21N3O4 — CID 57045724

IUPAC5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid
SMILESN#Cc1ccc(C2=CC3(CCN(C(=O)CCCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C19H21N3O4/c20-13-14-4-6-15(7-5-14)16-12-19(26-21-16)8-10-22(11-9-19)17(23)2-1-3-18(24)25/h4-7,12,21H,1-3,8-11H2,(H,24,25)
InChIKeyMTWKBYNJDNXWNR-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.05
Rot. Bonds5

About 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid

5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid (PubChem CID 57045724) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid
PubChem CID57045724
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid
SMILESN#Cc1ccc(C2=CC3(CCN(C(=O)CCCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C19H21N3O4/c20-13-14-4-6-15(7-5-14)16-12-19(26-21-16)8-10-22(11-9-19)17(23)2-1-3-18(24)25/h4-7,12,21H,1-3,8-11H2,(H,24,25)
InChIKeyMTWKBYNJDNXWNR-UHFFFAOYSA-N
XLogP2.05
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid (CID 57045724) is 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid is N#Cc1ccc(C2=CC3(CCN(C(=O)CCCC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid?
The InChIKey is MTWKBYNJDNXWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c20-13-14-4-6-15(7-5-14)16-12-19(26-21-16)8-10-22(11-9-19)17(23)2-1-3-18(24)25/h4-7,12,21H,1-3,8-11H2,(H,24,25).
What are the key properties of 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid?
5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 57045724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).