5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C22H19ClN4O5 — CID 71515123

IUPAC5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4cccnc4Cl)CC3)cc2)C(=O)N1
InChIInChI=1S/C22H19ClN4O5/c23-18-16(2-1-9-24-18)21(30)27-10-7-15(8-11-27)32-14-5-3-13(4-6-14)12-17-19(28)25-22(31)26-20(17)29/h1-6,9,12,15H,7-8,10-11H2,(H2,25,26,28,29,31)
InChIKeyKPHSYIFTHASGPO-UHFFFAOYSA-N
MW454.87 g/mol
LogP2.17
Rot. Bonds4

About 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 71515123) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID71515123
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4cccnc4Cl)CC3)cc2)C(=O)N1
InChIInChI=1S/C22H19ClN4O5/c23-18-16(2-1-9-24-18)21(30)27-10-7-15(8-11-27)32-14-5-3-13(4-6-14)12-17-19(28)25-22(31)26-20(17)29/h1-6,9,12,15H,7-8,10-11H2,(H2,25,26,28,29,31)
InChIKeyKPHSYIFTHASGPO-UHFFFAOYSA-N
XLogP2.17
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 71460969
4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde
CID 71514920
[4-(4-chlorophenoxy)piperidin-1-yl]-quinolin-5-ylmethanone
CID 67169614
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
[4-(4-chlorophenoxy)piperidin-1-yl]-(1,6-naphthyridin-5-yl)methanone
CID 67168369
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one
CID 90628971
phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 54102589
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
[(3S)-3-aminopyrrolidin-1-yl]-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71643927
(3-aminopyrrolidin-1-yl)-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71644269

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 71515123) is 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4cccnc4Cl)CC3)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KPHSYIFTHASGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c23-18-16(2-1-9-24-18)21(30)27-10-7-15(8-11-27)32-14-5-3-13(4-6-14)12-17-19(28)25-22(31)26-20(17)29/h1-6,9,12,15H,7-8,10-11H2,(H2,25,26,28,29,31).
What are the key properties of 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 454.87 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).