8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one

C22H22N3O3+ — CID 6969016

IUPAC8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
SMILESC=CCc1cccc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc12
InChIInChI=1S/C22H21N3O3/c1-2-6-16-7-5-8-17-15-18(22(27)28-20(16)17)21(26)25-13-11-24(12-14-25)19-9-3-4-10-23-19/h2-5,7-10,15H,1,6,11-14H2/p+1
InChIKeyUIVRJPVTBWVQPA-UHFFFAOYSA-O
MW376.44 g/mol
LogP2.30
Rot. Bonds4

About 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one

8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one (PubChem CID 6969016) has the molecular formula C22H22N3O3+ and a molecular weight of 376.44 g/mol. Its IUPAC name is 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
PubChem CID6969016
Molecular FormulaC22H22N3O3+
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
SMILESC=CCc1cccc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc12
InChIInChI=1S/C22H21N3O3/c1-2-6-16-7-5-8-17-15-18(22(27)28-20(16)17)21(26)25-13-11-24(12-14-25)19-9-3-4-10-23-19/h2-5,7-10,15H,1,6,11-14H2/p+1
InChIKeyUIVRJPVTBWVQPA-UHFFFAOYSA-O
XLogP2.30
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 2223488
3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one
CID 21239634
2-oxo-8-prop-2-enyl-N-(1,2,4-triazol-4-yl)chromene-3-carboxamide
CID 21176516
2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid
CID 21235323
N'-(2-oxo-8-prop-2-enylchromene-3-carbonyl)pyridine-4-carbohydrazide
CID 785049
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701
N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
CID 1122732
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271

Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one?
The IUPAC name of 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one (CID 6969016) is 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one?
The canonical SMILES for 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one is C=CCc1cccc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc12.
What is the InChIKey of 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one?
The InChIKey is UIVRJPVTBWVQPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O3/c1-2-6-16-7-5-8-17-15-18(22(27)28-20(16)17)21(26)25-13-11-24(12-14-25)19-9-3-4-10-23-19/h2-5,7-10,15H,1,6,11-14H2/p+1.
What are the key properties of 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one?
8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one has a molecular weight of 376.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 6969016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).