3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one

C21H21N2O2+ — CID 87648903

IUPAC3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one
SMILESC=CC[n+]1ccc(-c2cc3ccc(N4CCCC4)cc3oc2=O)cc1
InChIInChI=1S/C21H21N2O2/c1-2-9-22-12-7-16(8-13-22)19-14-17-5-6-18(23-10-3-4-11-23)15-20(17)25-21(19)24/h2,5-8,12-15H,1,3-4,9-11H2/q+1
InChIKeyAPVMNXXXIVCQAD-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.53
Rot. Bonds4

About 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one

3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one (PubChem CID 87648903) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one.

Molecular Properties

Compound Name3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one
PubChem CID87648903
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one
SMILESC=CC[n+]1ccc(-c2cc3ccc(N4CCCC4)cc3oc2=O)cc1
InChIInChI=1S/C21H21N2O2/c1-2-9-22-12-7-16(8-13-22)19-14-17-5-6-18(23-10-3-4-11-23)15-20(17)25-21(19)24/h2,5-8,12-15H,1,3-4,9-11H2/q+1
InChIKeyAPVMNXXXIVCQAD-UHFFFAOYSA-N
XLogP3.53
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
CID 87648894
7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
CID 87648388
carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one
CID 163421980
3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one
CID 123593806
3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one
CID 139439108
methyl 2-oxo-7-pyrrolidin-1-ylchromene-3-carboxylate
CID 139267053
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162687736
7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one
CID 87648151
N'-hydroxy-2-oxo-7-piperidin-1-ylchromene-3-carboximidamide
CID 118041590
8-amino-3-(1-methylpyridin-1-ium-4-yl)benzo[g]chromen-2-one;8-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)benzo[g]chromen-2-one;8-(methylamino)-3-(1-methylpyridin-1-ium-4-yl)benzo[g]chromen-2-one;8-[methyl(prop-2-enyl)amino]-3-(1-methylpyridin-1-ium-4-yl)benzo[g]chromen-2-one;3-(1-methylpyridin-1-ium-4-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one;pentakis(trifluoromethanesulfonate)
CID 160529875
6-pyrrolidin-1-ylchromen-2-one
CID 168512411
3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
CID 21217315

Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one?
The IUPAC name of 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one (CID 87648903) is 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one.
What is the SMILES notation for 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one?
The canonical SMILES for 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one is C=CC[n+]1ccc(-c2cc3ccc(N4CCCC4)cc3oc2=O)cc1.
What is the InChIKey of 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one?
The InChIKey is APVMNXXXIVCQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O2/c1-2-9-22-12-7-16(8-13-22)19-14-17-5-6-18(23-10-3-4-11-23)15-20(17)25-21(19)24/h2,5-8,12-15H,1,3-4,9-11H2/q+1.
What are the key properties of 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one?
3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one has a molecular weight of 333.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one is sourced from PubChem (CID 87648903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).