(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium

C25H32N2O3+2 — CID 9256874

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
SMILESCCc1ccc2c(C[NH2+]C[C@@H](c3ccc(OC)cc3)[NH+]3CCCC3)cc(=O)oc2c1
InChIInChI=1S/C25H30N2O3/c1-3-18-6-11-22-20(15-25(28)30-24(22)14-18)16-26-17-23(27-12-4-5-13-27)19-7-9-21(29-2)10-8-19/h6-11,14-15,23,26H,3-5,12-13,16-17H2,1-2H3/p+2/t23-/m0/s1
InChIKeyQPBFORHWCLVZCS-QHCPKHFHSA-P
MW408.54 g/mol
LogP1.85
Rot. Bonds8

About (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium

(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium (PubChem CID 9256874) has the molecular formula C25H32N2O3+2 and a molecular weight of 408.54 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
PubChem CID9256874
Molecular FormulaC25H32N2O3+2
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
SMILESCCc1ccc2c(C[NH2+]C[C@@H](c3ccc(OC)cc3)[NH+]3CCCC3)cc(=O)oc2c1
InChIInChI=1S/C25H30N2O3/c1-3-18-6-11-22-20(15-25(28)30-24(22)14-18)16-26-17-23(27-12-4-5-13-27)19-7-9-21(29-2)10-8-19/h6-11,14-15,23,26H,3-5,12-13,16-17H2,1-2H3/p+2/t23-/m0/s1
InChIKeyQPBFORHWCLVZCS-QHCPKHFHSA-P
XLogP1.85
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262944
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 9255953
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9256103
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium (CID 9256874) is (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium is CCc1ccc2c(C[NH2+]C[C@@H](c3ccc(OC)cc3)[NH+]3CCCC3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium?
The InChIKey is QPBFORHWCLVZCS-QHCPKHFHSA-P. The full InChI is InChI=1S/C25H30N2O3/c1-3-18-6-11-22-20(15-25(28)30-24(22)14-18)16-26-17-23(27-12-4-5-13-27)19-7-9-21(29-2)10-8-19/h6-11,14-15,23,26H,3-5,12-13,16-17H2,1-2H3/p+2/t23-/m0/s1.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium?
(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium has a molecular weight of 408.54 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium is sourced from PubChem (CID 9256874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).