2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid

C18H20N4O5 — CID 156505870

IUPAC2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESN#Cc1cc(N2CCC(=O)NC2=O)ccc1N1CCC(O)(CC(=O)O)CC1
InChIInChI=1S/C18H20N4O5/c19-11-12-9-13(22-6-3-15(23)20-17(22)26)1-2-14(12)21-7-4-18(27,5-8-21)10-16(24)25/h1-2,9,27H,3-8,10H2,(H,24,25)(H,20,23,26)
InChIKeyAWQUJOPSANIFDU-UHFFFAOYSA-N
MW372.38 g/mol
LogP0.81
Rot. Bonds4

About 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid

2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid (PubChem CID 156505870) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid
PubChem CID156505870
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESN#Cc1cc(N2CCC(=O)NC2=O)ccc1N1CCC(O)(CC(=O)O)CC1
InChIInChI=1S/C18H20N4O5/c19-11-12-9-13(22-6-3-15(23)20-17(22)26)1-2-14(12)21-7-4-18(27,5-8-21)10-16(24)25/h1-2,9,27H,3-8,10H2,(H,24,25)(H,20,23,26)
InChIKeyAWQUJOPSANIFDU-UHFFFAOYSA-N
XLogP0.81
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid (CID 156505870) is 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid is N#Cc1cc(N2CCC(=O)NC2=O)ccc1N1CCC(O)(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The InChIKey is AWQUJOPSANIFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c19-11-12-9-13(22-6-3-15(23)20-17(22)26)1-2-14(12)21-7-4-18(27,5-8-21)10-16(24)25/h1-2,9,27H,3-8,10H2,(H,24,25)(H,20,23,26).
What are the key properties of 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid?
2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid has a molecular weight of 372.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 156505870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).