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

C22H25N5O4 — CID 4895743

IUPAC1,3,5',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
SMILESCc1cccn2c(=O)c3c(nc12)N1CCC(C)CC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C22H25N5O4/c1-12-7-9-26-15(10-12)22(19(29)24(3)21(31)25(4)20(22)30)11-14-17(26)23-16-13(2)6-5-8-27(16)18(14)28/h5-6,8,12,15H,7,9-11H2,1-4H3
InChIKeyLPJOKDAQSOWFRK-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.20
Rot. Bonds

About 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

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 (PubChem CID 4895743) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3,5',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
PubChem CID4895743
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1,3,5',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
SMILESCc1cccn2c(=O)c3c(nc12)N1CCC(C)CC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C22H25N5O4/c1-12-7-9-26-15(10-12)22(19(29)24(3)21(31)25(4)20(22)30)11-14-17(26)23-16-13(2)6-5-8-27(16)18(14)28/h5-6,8,12,15H,7,9-11H2,1-4H3
InChIKeyLPJOKDAQSOWFRK-UHFFFAOYSA-N
XLogP1.20
TPSA95.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
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
3-methyl-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4255837
(5R,6'R)-7'-ethyl-1,6'-dimethylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone
CID 7619567
9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818578
(5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92845580
3-[(5Z)-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6259062
2,8-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 2736259
(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
(5Z)-3-(3-ethoxypropyl)-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130820

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccn2c(=O)c3c(nc12)N1CCC(C)CC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is LPJOKDAQSOWFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-12-7-9-26-15(10-12)22(19(29)24(3)21(31)25(4)20(22)30)11-14-17(26)23-16-13(2)6-5-8-27(16)18(14)28/h5-6,8,12,15H,7,9-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 423.47 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4895743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).