cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid

C26H30N2O5 — CID 161462755

IUPACcyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
SMILESC1CCCCC1.O=CN1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O.O=CO
InChIInChI=1S/C19H16N2O3.C6H12.CH2O2/c22-12-20-10-9-13-5-1-2-6-14(13)17(20)11-21-18(23)15-7-3-4-8-16(15)19(21)24;1-2-4-6-5-3-1;2-1-3/h1-8,12,17H,9-11H2;1-6H2;1H,(H,2,3)
InChIKeyWCAMOMPJMPAKLI-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.08
Rot. Bonds3

About cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid

cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid (PubChem CID 161462755) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid.

Molecular Properties

Compound Namecyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
PubChem CID161462755
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namecyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
SMILESC1CCCCC1.O=CN1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O.O=CO
InChIInChI=1S/C19H16N2O3.C6H12.CH2O2/c22-12-20-10-9-13-5-1-2-6-14(13)17(20)11-21-18(23)15-7-3-4-8-16(15)19(21)24;1-2-4-6-5-3-1;2-1-3/h1-8,12,17H,9-11H2;1-6H2;1H,(H,2,3)
InChIKeyWCAMOMPJMPAKLI-UHFFFAOYSA-N
XLogP4.08
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
(2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 134559685
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 3307826
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
2-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]isoindole-1,3-dione
CID 123735007
3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3544354
2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2005939
2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 4276393
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
CID 6924140
2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid
CID 123273688

Frequently Asked Questions

What is the IUPAC name of cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid?
The IUPAC name of cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid (CID 161462755) is cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid.
What is the SMILES notation for cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid?
The canonical SMILES for cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid is C1CCCCC1.O=CN1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O.O=CO.
What is the InChIKey of cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid?
The InChIKey is WCAMOMPJMPAKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3.C6H12.CH2O2/c22-12-20-10-9-13-5-1-2-6-14(13)17(20)11-21-18(23)15-7-3-4-8-16(15)19(21)24;1-2-4-6-5-3-1;2-1-3/h1-8,12,17H,9-11H2;1-6H2;1H,(H,2,3).
What are the key properties of cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid?
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid has a molecular weight of 450.54 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid is sourced from PubChem (CID 161462755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).