17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

C22H19ClN6O5 — CID 76791412

IUPAC17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESCC1CN2c3c(nc4c(-c5cccnc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1
InChIInChI=1S/C22H19ClN6O5/c1-9-8-29-16-12(6-22(18(29)10(2)33-9)19(30)26-21(32)27-20(22)31)25-15-14(11-4-3-5-24-7-11)28-34-17(15)13(16)23/h3-5,7,9-10,18H,6,8H2,1-2H3,(H2,26,27,30,31,32)
InChIKeyLOCOAFTWPSEOFN-UHFFFAOYSA-N
MW482.88 g/mol
LogP1.83
Rot. Bonds1

About 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (PubChem CID 76791412) has the molecular formula C22H19ClN6O5 and a molecular weight of 482.88 g/mol. Its IUPAC name is 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
PubChem CID76791412
Molecular FormulaC22H19ClN6O5
Molecular Weight482.88 g/mol
Exact Mass482.11
IUPAC Name17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILESCC1CN2c3c(nc4c(-c5cccnc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1
InChIInChI=1S/C22H19ClN6O5/c1-9-8-29-16-12(6-22(18(29)10(2)33-9)19(30)26-21(32)27-20(22)31)25-15-14(11-4-3-5-24-7-11)28-34-17(15)13(16)23/h3-5,7,9-10,18H,6,8H2,1-2H3,(H2,26,27,30,31,32)
InChIKeyLOCOAFTWPSEOFN-UHFFFAOYSA-N
XLogP1.83
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione with MolForge

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Related Compounds

(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-5-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
CID 58457149
5-[(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-yl]pyridine-2-carboxamide
CID 58457064
(4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 160835125
(4'S,6'R,7'R)-4',6',17'-trimethyl-13'-pyrazin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67434000
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(3-methylimidazol-4-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
CID 67319170
4-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]pyrimidine-2-carbonitrile
CID 45254029
(4'R,6'S,7'S)-13'-[6-(dimethylamino)pyrazin-2-yl]-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67431681
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
CID 151703167
2',4'-dimethyl-8'-pyrazin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 24983393
(2'R,4'S,4'aS)-8'-(4-methoxy-3-pyridinyl)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
CID 67319969
(4'S,6'R,7'R)-17'-fluoro-4',6',13'-trimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432993
10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(4-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
CID 136628705

Frequently Asked Questions

What is the IUPAC name of 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The IUPAC name of 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (CID 76791412) is 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.
What is the SMILES notation for 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The canonical SMILES for 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is CC1CN2c3c(nc4c(-c5cccnc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1.
What is the InChIKey of 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The InChIKey is LOCOAFTWPSEOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O5/c1-9-8-29-16-12(6-22(18(29)10(2)33-9)19(30)26-21(32)27-20(22)31)25-15-14(11-4-3-5-24-7-11)28-34-17(15)13(16)23/h3-5,7,9-10,18H,6,8H2,1-2H3,(H2,26,27,30,31,32).
What are the key properties of 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione has a molecular weight of 482.88 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is sourced from PubChem (CID 76791412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).