(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium

C25H32N2O3+2 — CID 9266043

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+][C@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)c2cc1C
InChIInChI=1S/C25H30N2O3/c1-17-13-22-21(15-24(28)30-23(22)14-18(17)2)16-26-19(3)25(20-7-5-4-6-8-20)27-9-11-29-12-10-27/h4-8,13-15,19,25-26H,9-12,16H2,1-3H3/p+2/t19-,25-/m1/s1
InChIKeyLINGTYOBZHDOOZ-KBMIEXCESA-P
MW408.54 g/mol
LogP1.52
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium (PubChem CID 9266043) has the molecular formula C25H32N2O3+2 and a molecular weight of 408.54 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
PubChem CID9266043
Molecular FormulaC25H32N2O3+2
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+][C@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)c2cc1C
InChIInChI=1S/C25H30N2O3/c1-17-13-22-21(15-24(28)30-23(22)14-18(17)2)16-26-19(3)25(20-7-5-4-6-8-20)27-9-11-29-12-10-27/h4-8,13-15,19,25-26H,9-12,16H2,1-3H3/p+2/t19-,25-/m1/s1
InChIKeyLINGTYOBZHDOOZ-KBMIEXCESA-P
XLogP1.52
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.52
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134835
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9377229
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium (CID 9266043) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium is Cc1cc2oc(=O)cc(C[NH2+][C@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium?
The InChIKey is LINGTYOBZHDOOZ-KBMIEXCESA-P. The full InChI is InChI=1S/C25H30N2O3/c1-17-13-22-21(15-24(28)30-23(22)14-18(17)2)16-26-19(3)25(20-7-5-4-6-8-20)27-9-11-29-12-10-27/h4-8,13-15,19,25-26H,9-12,16H2,1-3H3/p+2/t19-,25-/m1/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium has a molecular weight of 408.54 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium is sourced from PubChem (CID 9266043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).