7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C26H30N4O4 — CID 6868216

IUPAC7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCCCCCCCCOc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4cc(OC)ccc43)c2=O)cc1
InChIInChI=1S/C26H30N4O4/c1-3-4-5-6-7-8-15-34-19-11-9-18(10-12-19)17-27-30-25(31)24-23(29-26(30)32)21-14-13-20(33-2)16-22(21)28-24/h9-14,16-17,28H,3-8,15H2,1-2H3,(H,29,32)/b27-17+
InChIKeyZSJLLJFVPLJYKS-WPWMEQJKSA-N
MW462.55 g/mol
LogP4.80
Rot. Bonds11

About 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 6868216) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID6868216
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCCCCCCCCOc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4cc(OC)ccc43)c2=O)cc1
InChIInChI=1S/C26H30N4O4/c1-3-4-5-6-7-8-15-34-19-11-9-18(10-12-19)17-27-30-25(31)24-23(29-26(30)32)21-14-13-20(33-2)16-22(21)28-24/h9-14,16-17,28H,3-8,15H2,1-2H3,(H,29,32)/b27-17+
InChIKeyZSJLLJFVPLJYKS-WPWMEQJKSA-N
XLogP4.80
TPSA101.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione with MolForge

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Related Compounds

7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 5423993
7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6889893
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-7-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135822221
3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136743215
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)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 6890373
6-amino-1-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024322
4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295347
(3Z,6Z)-3-[(4-hexoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 67601643
8-fluoro-3-[(E)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884054
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
6-amino-4-methyl-1-[(Z)-(4-pentoxyphenyl)methylideneamino]pyridin-2-one
CID 9024577

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 6868216) is 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is CCCCCCCCOc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4cc(OC)ccc43)c2=O)cc1.
What is the InChIKey of 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is ZSJLLJFVPLJYKS-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-3-4-5-6-7-8-15-34-19-11-9-18(10-12-19)17-27-30-25(31)24-23(29-26(30)32)21-14-13-20(33-2)16-22(21)28-24/h9-14,16-17,28H,3-8,15H2,1-2H3,(H,29,32)/b27-17+.
What are the key properties of 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 462.55 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 6868216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).