N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C21H19ClN4O4 — CID 19814369

IUPACN-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESC=C1N(c2ccccc2)C(=O)OC12CCN(C(=O)NC(=O)c1cccnc1Cl)CC2
InChIInChI=1S/C21H19ClN4O4/c1-14-21(30-20(29)26(14)15-6-3-2-4-7-15)9-12-25(13-10-21)19(28)24-18(27)16-8-5-11-23-17(16)22/h2-8,11H,1,9-10,12-13H2,(H,24,27,28)
InChIKeySSEQFRCTQRQTRT-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.59
Rot. Bonds2

About N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 19814369) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID19814369
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC NameN-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESC=C1N(c2ccccc2)C(=O)OC12CCN(C(=O)NC(=O)c1cccnc1Cl)CC2
InChIInChI=1S/C21H19ClN4O4/c1-14-21(30-20(29)26(14)15-6-3-2-4-7-15)9-12-25(13-10-21)19(28)24-18(27)16-8-5-11-23-17(16)22/h2-8,11H,1,9-10,12-13H2,(H,24,27,28)
InChIKeySSEQFRCTQRQTRT-UHFFFAOYSA-N
XLogP3.59
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-2-chloropyridine-3-carboxamide
CID 61215997
4-benzyl-1-(2-chloropyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 22240559
2-[(2-chloropyridine-3-carbonyl)amino]pyridine-3-carboxylic acid
CID 114036719
2-chloro-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-3-carboxamide
CID 104630360
2-chloro-3-(1-phenylethenyl)pyridine
CID 102526031
2-chloro-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
CID 7657098
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-3-pyridinyl)methanone
CID 81103131
N-(2-benzamidoethyl)-2-chloropyridine-3-carboxamide
CID 38202326
2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide
CID 53349684
N-(benzenesulfonyl)-2-chloropyridine-3-carboxamide
CID 57401428
4-chloro-2-[(2-chloropyridine-3-carbonyl)amino]benzoic acid
CID 45436123
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-chloropyridine-3-carboxamide
CID 17102731

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 19814369) is N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is C=C1N(c2ccccc2)C(=O)OC12CCN(C(=O)NC(=O)c1cccnc1Cl)CC2.
What is the InChIKey of N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is SSEQFRCTQRQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-14-21(30-20(29)26(14)15-6-3-2-4-7-15)9-12-25(13-10-21)19(28)24-18(27)16-8-5-11-23-17(16)22/h2-8,11H,1,9-10,12-13H2,(H,24,27,28).
What are the key properties of N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 426.86 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyridine-3-carbonyl)-4-methylidene-2-oxo-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 19814369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).