bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde

C26H23NO2 — CID 174439522

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde
SMILESCCCCCC(=O)c1c(C=O)ccc2nc3ccccc3cc12.c1cc2cc-2c1
InChIInChI=1S/C20H19NO2.C6H4/c1-2-3-4-9-19(23)20-15(13-22)10-11-18-16(20)12-14-7-5-6-8-17(14)21-18;1-2-5-4-6(5)3-1/h5-8,10-13H,2-4,9H2,1H3;1-4H
InChIKeyGUNDFGJFPIHTNM-UHFFFAOYSA-N
MW381.48 g/mol
LogP6.63
Rot. Bonds6

About bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde

bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde (PubChem CID 174439522) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde
PubChem CID174439522
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde
SMILESCCCCCC(=O)c1c(C=O)ccc2nc3ccccc3cc12.c1cc2cc-2c1
InChIInChI=1S/C20H19NO2.C6H4/c1-2-3-4-9-19(23)20-15(13-22)10-11-18-16(20)12-14-7-5-6-8-17(14)21-18;1-2-5-4-6(5)3-1/h5-8,10-13H,2-4,9H2,1H3;1-4H
InChIKeyGUNDFGJFPIHTNM-UHFFFAOYSA-N
XLogP6.63
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-acridin-1-ylbutan-1-one
CID 174652191
1-anthracen-9-ylhexadecan-1-one
CID 134887627
1-(2-phenylquinolin-4-yl)heptan-1-one
CID 159379638
acridine;S-ethyl octanethioate
CID 174426267
acridine;heptane
CID 158562494
1-octadecylacridine
CID 87175858
1-quinolin-3-yloctan-1-one
CID 114963108
(2-formylacridin-3-yl) 2-methylhexanoate
CID 174446325
bis(2-aminoacridin-1-yl)methanone
CID 175429636
1-hexadecylacridine;hydrochloride
CID 172754650
1-(2-methylquinolin-4-yl)heptan-1-one
CID 54325185
acridin-1-yl(pentyl)phosphane
CID 174995472

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde (CID 174439522) is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde is CCCCCC(=O)c1c(C=O)ccc2nc3ccccc3cc12.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde?
The InChIKey is GUNDFGJFPIHTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2.C6H4/c1-2-3-4-9-19(23)20-15(13-22)10-11-18-16(20)12-14-7-5-6-8-17(14)21-18;1-2-5-4-6(5)3-1/h5-8,10-13H,2-4,9H2,1H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde?
bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde has a molecular weight of 381.48 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-hexanoylacridine-2-carbaldehyde is sourced from PubChem (CID 174439522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).