2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal

C21H22N2O3 — CID 178136482

IUPAC2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal
SMILESC=Cc1cc2c(nc1C=C)-c1cc(C(C=O)CC)c(COC)c(=O)n1C2
InChIInChI=1S/C21H22N2O3/c1-5-13-8-15-10-23-19(20(15)22-18(13)7-3)9-16(14(6-2)11-24)17(12-26-4)21(23)25/h5,7-9,11,14H,1,3,6,10,12H2,2,4H3
InChIKeyMZCVKXMMAXYNIZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.40
Rot. Bonds7

About 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal

2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal (PubChem CID 178136482) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal.

Molecular Properties

Compound Name2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal
PubChem CID178136482
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal
SMILESC=Cc1cc2c(nc1C=C)-c1cc(C(C=O)CC)c(COC)c(=O)n1C2
InChIInChI=1S/C21H22N2O3/c1-5-13-8-15-10-23-19(20(15)22-18(13)7-3)9-16(14(6-2)11-24)17(12-26-4)21(23)25/h5,7-9,11,14H,1,3,6,10,12H2,2,4H3
InChIKeyMZCVKXMMAXYNIZ-UHFFFAOYSA-N
XLogP3.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-hydroxy-2-[2-hydroxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 145495911
2-[12-ethyl-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 165146250
2-[1-(aminomethyl)-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane
CID 156842121
2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 163276439
[2-hydroxy-7-[(1R)-1-hydroxyethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 146416809
2-[14-fluoro-6-(methoxymethyl)-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12(20),13,15-heptaen-7-yl]-2-hydroxyacetaldehyde
CID 170346931
N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide
CID 177137074
ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane
CID 163385164
N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 171559126
3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane
CID 171558999
2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde
CID 134409055
2-[12-ethyl-8-(methoxymethyl)-2-(2-methylpropoxy)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde
CID 177177505

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal?
The IUPAC name of 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal (CID 178136482) is 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal.
What is the SMILES notation for 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal?
The canonical SMILES for 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal is C=Cc1cc2c(nc1C=C)-c1cc(C(C=O)CC)c(COC)c(=O)n1C2.
What is the InChIKey of 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal?
The InChIKey is MZCVKXMMAXYNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-5-13-8-15-10-23-19(20(15)22-18(13)7-3)9-16(14(6-2)11-24)17(12-26-4)21(23)25/h5,7-9,11,14H,1,3,6,10,12H2,2,4H3.
What are the key properties of 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal?
2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal has a molecular weight of 350.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal is sourced from PubChem (CID 178136482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).