5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal

C22H28N2O3 — CID 156883313

IUPAC5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal
SMILESC=C(CCC(C=O)N1Cc2cc(C#CCCOCCC)ccc2C1=O)NC
InChIInChI=1S/C22H28N2O3/c1-4-12-27-13-6-5-7-18-9-11-21-19(14-18)15-24(22(21)26)20(16-25)10-8-17(2)23-3/h9,11,14,16,20,23H,2,4,6,8,10,12-13,15H2,1,3H3
InChIKeyWTBDPJKUPTTYGO-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.89
Rot. Bonds10

About 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal

5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal (PubChem CID 156883313) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal.

Molecular Properties

Compound Name5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal
PubChem CID156883313
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal
SMILESC=C(CCC(C=O)N1Cc2cc(C#CCCOCCC)ccc2C1=O)NC
InChIInChI=1S/C22H28N2O3/c1-4-12-27-13-6-5-7-18-9-11-21-19(14-18)15-24(22(21)26)20(16-25)10-8-17(2)23-3/h9,11,14,16,20,23H,2,4,6,8,10,12-13,15H2,1,3H3
InChIKeyWTBDPJKUPTTYGO-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
2-(6-amino-3-oxo-1H-isoindol-2-yl)pentanal;N-methylformamide
CID 156882709
4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921446
N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal
CID 171511252
N-methyl-4-(4-methyl-1,3-dioxoisoindol-2-yl)-5-oxopentanamide;1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propane
CID 154659354
4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide
CID 176669594
2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one
CID 166841144
methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate
CID 170560575
2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 166694732
2-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylhex-5-enamide
CID 170119033
N-methyl-5-oxo-2-[3-oxo-6-(3-oxopropyl)-1H-isoindol-2-yl]pentanamide
CID 163294263
4-(6-butan-2-yl-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 177161201

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal?
The IUPAC name of 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal (CID 156883313) is 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal.
What is the SMILES notation for 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal?
The canonical SMILES for 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal is C=C(CCC(C=O)N1Cc2cc(C#CCCOCCC)ccc2C1=O)NC.
What is the InChIKey of 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal?
The InChIKey is WTBDPJKUPTTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-12-27-13-6-5-7-18-9-11-21-19(14-18)15-24(22(21)26)20(16-25)10-8-17(2)23-3/h9,11,14,16,20,23H,2,4,6,8,10,12-13,15H2,1,3H3.
What are the key properties of 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal?
5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal has a molecular weight of 368.48 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal is sourced from PubChem (CID 156883313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).