9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine

C38H45N5 — CID 176545705

IUPAC9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine
SMILESCC1CC(C2=CCC(C3=NC(C4=CCCC=C4)=NC(C4C=CC=CC4)N3)C=C2C2C3CC=CC=C3NC3CCC=CC32)N1
InChIInChI=1S/C38H45N5/c1-24-22-34(39-24)28-21-20-27(23-31(28)35-29-16-8-10-18-32(29)40-33-19-11-9-17-30(33)35)38-42-36(25-12-4-2-5-13-25)41-37(43-38)26-14-6-3-7-15-26/h2,4-6,8-10,12,14-15,17-18,21,23-25,27,29-30,33-36,39-40H,3,7,11,13,16,19-20,22H2,1H3,(H,41,42,43)
InChIKeyLGHRBAGKVUJASJ-UHFFFAOYSA-N
MW571.81 g/mol
LogP6.76
Rot. Bonds5

About 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine

9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine (PubChem CID 176545705) has the molecular formula C38H45N5 and a molecular weight of 571.81 g/mol. Its IUPAC name is 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine.

Molecular Properties

Compound Name9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine
PubChem CID176545705
Molecular FormulaC38H45N5
Molecular Weight571.81 g/mol
Exact Mass571.37
IUPAC Name9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine
SMILESCC1CC(C2=CCC(C3=NC(C4=CCCC=C4)=NC(C4C=CC=CC4)N3)C=C2C2C3CC=CC=C3NC3CCC=CC32)N1
InChIInChI=1S/C38H45N5/c1-24-22-34(39-24)28-21-20-27(23-31(28)35-29-16-8-10-18-32(29)40-33-19-11-9-17-30(33)35)38-42-36(25-12-4-2-5-13-25)41-37(43-38)26-14-6-3-7-15-26/h2,4-6,8-10,12,14-15,17-18,21,23-25,27,29-30,33-36,39-40H,3,7,11,13,16,19-20,22H2,1H3,(H,41,42,43)
InChIKeyLGHRBAGKVUJASJ-UHFFFAOYSA-N
XLogP6.76
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine?
The IUPAC name of 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine (CID 176545705) is 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine.
What is the SMILES notation for 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine?
The canonical SMILES for 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine is CC1CC(C2=CCC(C3=NC(C4=CCCC=C4)=NC(C4C=CC=CC4)N3)C=C2C2C3CC=CC=C3NC3CCC=CC32)N1.
What is the InChIKey of 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine?
The InChIKey is LGHRBAGKVUJASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5/c1-24-22-34(39-24)28-21-20-27(23-31(28)35-29-16-8-10-18-32(29)40-33-19-11-9-17-30(33)35)38-42-36(25-12-4-2-5-13-25)41-37(43-38)26-14-6-3-7-15-26/h2,4-6,8-10,12,14-15,17-18,21,23-25,27,29-30,33-36,39-40H,3,7,11,13,16,19-20,22H2,1H3,(H,41,42,43).
What are the key properties of 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine?
9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine has a molecular weight of 571.81 g/mol, XLogP of 6.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)-6-(4-methylazetidin-2-yl)cyclohexa-1,5-dien-1-yl]-1,5,6,8a,9,9a,10,10a-octahydroacridine is sourced from PubChem (CID 176545705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).