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

C18H21ClN4O5 — CID 156505869

IUPAC2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride
SMILESCl.N#Cc1cc(N2CCC(=O)NC2=O)ccc1N1CCC(O)(CC(=O)O)CC1
InChIInChI=1S/C18H20N4O5.ClH/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);1H
InChIKeyXBGPFFLYIVFVNZ-UHFFFAOYSA-N
MW408.84 g/mol
LogP1.23
Rot. Bonds4

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

2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride (PubChem CID 156505869) has the molecular formula C18H21ClN4O5 and a molecular weight of 408.84 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;hydrochloride.

Molecular Properties

Compound Name2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride
PubChem CID156505869
Molecular FormulaC18H21ClN4O5
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride
SMILESCl.N#Cc1cc(N2CCC(=O)NC2=O)ccc1N1CCC(O)(CC(=O)O)CC1
InChIInChI=1S/C18H20N4O5.ClH/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);1H
InChIKeyXBGPFFLYIVFVNZ-UHFFFAOYSA-N
XLogP1.23
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 156505870
2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]acetic acid
CID 176508898
2-[1-[2-chloro-4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride
CID 156505886
2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 162726394
2-[5-[4-[2-[2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 156506308
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methylphenyl]-1,3-diazinane-2,4-dione
CID 166948250
tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate
CID 166061240
2-[6-(2,4-dioxo-1,3-diazinan-1-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid
CID 175526670
4-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
CID 23023749
2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 156505979
1-(3-amino-4-fluorophenyl)-1,3-diazinane-2,4-dione;hydrochloride
CID 170914337
7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 170350197

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;hydrochloride?
The IUPAC name of 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride (CID 156505869) is 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XBGPFFLYIVFVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5.ClH/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);1H.
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;hydrochloride?
2-[1-[2-cyano-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 408.84 g/mol, XLogP of 1.23, 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;hydrochloride is sourced from PubChem (CID 156505869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).