(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone

C21H23N5O4 — CID 7660392

IUPAC(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
SMILESCc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C21H23N5O4/c1-12-7-6-10-26-15(12)22-16-13(17(26)27)11-21(14-8-4-3-5-9-25(14)16)18(28)23-20(30)24(2)19(21)29/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,23,28,30)/t14-,21-/m1/s1
InChIKeyNVEIKRRRVVWKET-SPLOXXLWSA-N
MW409.45 g/mol
LogP1.00
Rot. Bonds

About (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone

(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone (PubChem CID 7660392) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone.

Molecular Properties

Compound Name(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
PubChem CID7660392
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
SMILESCc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C21H23N5O4/c1-12-7-6-10-26-15(12)22-16-13(17(26)27)11-21(14-8-4-3-5-9-25(14)16)18(28)23-20(30)24(2)19(21)29/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,23,28,30)/t14-,21-/m1/s1
InChIKeyNVEIKRRRVVWKET-SPLOXXLWSA-N
XLogP1.00
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone with MolForge

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Related Compounds

1,3,5',16'-tetramethylspiro[1,3-diazinane-5,8'-2,12,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),13,15,17-tetraene]-2,4,6,11'-tetrone
CID 4895743
1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
CID 4889019
(13S,14S)-5-methyl-1'-propylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 100858218
(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7554991
(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92823765
1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 44666078
(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 99885029
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 17037322
(4aR,5R)-9-methyl-1'-propylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11913612
1',3'-dimethylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 665864
(5E)-3-methyl-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1248607

Frequently Asked Questions

What is the IUPAC name of (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone?
The IUPAC name of (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone (CID 7660392) is (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone.
What is the SMILES notation for (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone?
The canonical SMILES for (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone is Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)NC(=O)N(C)C1=O.
What is the InChIKey of (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone?
The InChIKey is NVEIKRRRVVWKET-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12-7-6-10-26-15(12)22-16-13(17(26)27)11-21(14-8-4-3-5-9-25(14)16)18(28)23-20(30)24(2)19(21)29/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,23,28,30)/t14-,21-/m1/s1.
What are the key properties of (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone?
(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone has a molecular weight of 409.45 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone is sourced from PubChem (CID 7660392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).