[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

C25H26N2O2+2 — CID 9263981

IUPAC[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESO=c1cc(C[NH2+][C@H]2CC[NH+](Cc3ccccc3)C2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C25H24N2O2/c28-24-14-20(25-22-9-5-4-8-19(22)10-11-23(25)29-24)15-26-21-12-13-27(17-21)16-18-6-2-1-3-7-18/h1-11,14,21,26H,12-13,15-17H2/p+2/t21-/m0/s1
InChIKeyYNKODVDDHLRPKN-NRFANRHFSA-P
MW386.50 g/mol
LogP1.87
Rot. Bonds5

About [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (PubChem CID 9263981) has the molecular formula C25H26N2O2+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.

Molecular Properties

Compound Name[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
PubChem CID9263981
Molecular FormulaC25H26N2O2+2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESO=c1cc(C[NH2+][C@H]2CC[NH+](Cc3ccccc3)C2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C25H24N2O2/c28-24-14-20(25-22-9-5-4-8-19(22)10-11-23(25)29-24)15-26-21-12-13-27(17-21)16-18-6-2-1-3-7-18/h1-11,14,21,26H,12-13,15-17H2/p+2/t21-/m0/s1
InChIKeyYNKODVDDHLRPKN-NRFANRHFSA-P
XLogP1.87
TPSA51.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 9339884
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one
CID 8547465
1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8583520
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
CID 4821582
1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
CID 7660391
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8772091
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9265900

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The IUPAC name of [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (CID 9263981) is [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.
What is the SMILES notation for [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The canonical SMILES for [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is O=c1cc(C[NH2+][C@H]2CC[NH+](Cc3ccccc3)C2)c2c(ccc3ccccc32)o1.
What is the InChIKey of [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The InChIKey is YNKODVDDHLRPKN-NRFANRHFSA-P. The full InChI is InChI=1S/C25H24N2O2/c28-24-14-20(25-22-9-5-4-8-19(22)10-11-23(25)29-24)15-26-21-12-13-27(17-21)16-18-6-2-1-3-7-18/h1-11,14,21,26H,12-13,15-17H2/p+2/t21-/m0/s1.
What are the key properties of [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium has a molecular weight of 386.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is sourced from PubChem (CID 9263981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).