1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one

C20H22NO3+ — CID 8547465

IUPAC1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CCC[C@H](CO)C2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C20H21NO3/c22-13-14-4-3-9-21(11-14)12-16-10-19(23)24-18-8-7-15-5-1-2-6-17(15)20(16)18/h1-2,5-8,10,14,22H,3-4,9,11-13H2/p+1/t14-/m0/s1
InChIKeyKZPYIIHVOGIAQW-AWEZNQCLSA-O
MW324.40 g/mol
LogP1.73
Rot. Bonds3

About 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one

1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 8547465) has the molecular formula C20H22NO3+ and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID8547465
Molecular FormulaC20H22NO3+
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CCC[C@H](CO)C2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C20H21NO3/c22-13-14-4-3-9-21(11-14)12-16-10-19(23)24-18-8-7-15-5-1-2-6-17(15)20(16)18/h1-2,5-8,10,14,22H,3-4,9,11-13H2/p+1/t14-/m0/s1
InChIKeyKZPYIIHVOGIAQW-AWEZNQCLSA-O
XLogP1.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one (CID 8547465) is 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one is O=c1cc(C[NH+]2CCC[C@H](CO)C2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is KZPYIIHVOGIAQW-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H21NO3/c22-13-14-4-3-9-21(11-14)12-16-10-19(23)24-18-8-7-15-5-1-2-6-17(15)20(16)18/h1-2,5-8,10,14,22H,3-4,9,11-13H2/p+1/t14-/m0/s1.
What are the key properties of 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one?
1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 324.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 8547465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).