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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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).