[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium

C23H28NO3+ — CID 8992565

IUPAC[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]Cc2cc(=O)oc3c(C)c(O)ccc23)C(C)C)cc1
InChIInChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)22(14(2)3)24-13-18-12-21(26)27-23-15(4)20(25)11-10-19(18)23/h6-12,14,22,24-25H,5,13H2,1-4H3/p+1/t22-/m0/s1
InChIKeyKOWAPCUKTBDURA-QFIPXVFZSA-O
MW366.48 g/mol
LogP3.83
Rot. Bonds6

About [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium

[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium (PubChem CID 8992565) has the molecular formula C23H28NO3+ and a molecular weight of 366.48 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
PubChem CID8992565
Molecular FormulaC23H28NO3+
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]Cc2cc(=O)oc3c(C)c(O)ccc23)C(C)C)cc1
InChIInChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)22(14(2)3)24-13-18-12-21(26)27-23-15(4)20(25)11-10-19(18)23/h6-12,14,22,24-25H,5,13H2,1-4H3/p+1/t22-/m0/s1
InChIKeyKOWAPCUKTBDURA-QFIPXVFZSA-O
XLogP3.83
TPSA67.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133757
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769250
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051499
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one
CID 76852877

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium (CID 8992565) is [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium is CCc1ccc([C@@H]([NH2+]Cc2cc(=O)oc3c(C)c(O)ccc23)C(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is KOWAPCUKTBDURA-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)22(14(2)3)24-13-18-12-21(26)27-23-15(4)20(25)11-10-19(18)23/h6-12,14,22,24-25H,5,13H2,1-4H3/p+1/t22-/m0/s1.
What are the key properties of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 366.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 8992565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).