8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C21H24N4O2 — CID 7368056

IUPAC8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCC1=C[C@H](C)[C@H](/C=N\n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)[C@H](C)C1
InChIInChI=1S/C21H24N4O2/c1-11-5-6-17-15(9-11)18-19(23-17)20(26)25(21(27)24-18)22-10-16-13(3)7-12(2)8-14(16)4/h5-7,9-10,13-14,16,23H,8H2,1-4H3,(H,24,27)/b22-10+/t13-,14+,16-/m0/s1
InChIKeyNCQAORGGTQHOSV-IDGDOMTQSA-N
MW364.45 g/mol
LogP3.55
Rot. Bonds2

About 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 7368056) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID7368056
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCC1=C[C@H](C)[C@H](/C=N\n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)[C@H](C)C1
InChIInChI=1S/C21H24N4O2/c1-11-5-6-17-15(9-11)18-19(23-17)20(26)25(21(27)24-18)22-10-16-13(3)7-12(2)8-14(16)4/h5-7,9-10,13-14,16,23H,8H2,1-4H3,(H,24,27)/b22-10+/t13-,14+,16-/m0/s1
InChIKeyNCQAORGGTQHOSV-IDGDOMTQSA-N
XLogP3.55
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione with MolForge

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Related Compounds

7-methoxy-3-[(Z)-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 92526057
3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6882767
8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 3730076
8-fluoro-3-[(E)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884054
8-methoxy-3-[(Z)-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 25425285
(Z)-N-(1,2,4-triazol-4-yl)-1-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methanimine
CID 11880718
8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 1419802
8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884057
3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 53353029
3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136743215
2,8-dimethyl-5,11-dihydroquinolino[3,2-b]quinoline-6,12-dione
CID 24764365
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 7368056) is 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is CC1=C[C@H](C)[C@H](/C=N\n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)[C@H](C)C1.
What is the InChIKey of 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is NCQAORGGTQHOSV-IDGDOMTQSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-11-5-6-17-15(9-11)18-19(23-17)20(26)25(21(27)24-18)22-10-16-13(3)7-12(2)8-14(16)4/h5-7,9-10,13-14,16,23H,8H2,1-4H3,(H,24,27)/b22-10+/t13-,14+,16-/m0/s1.
What are the key properties of 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 364.45 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 7368056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).