7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol

C24H24N3O3+ — CID 7500221

IUPAC7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
SMILESCCOc1cccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1O
InChIInChI=1S/C24H23N3O3/c1-3-30-19-8-6-7-17(23(19)28)22(27-20-9-4-5-14-25-20)18-13-12-16-11-10-15(2)26-21(16)24(18)29/h4-14,22,28-29H,3H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyHJOYWNZTRJUEOI-QFIPXVFZSA-O
MW402.47 g/mol
LogP4.37
Rot. Bonds6

About 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol

7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol (PubChem CID 7500221) has the molecular formula C24H24N3O3+ and a molecular weight of 402.47 g/mol. Its IUPAC name is 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol.

Molecular Properties

Compound Name7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
PubChem CID7500221
Molecular FormulaC24H24N3O3+
Molecular Weight402.47 g/mol
Exact Mass402.18
IUPAC Name7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
SMILESCCOc1cccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1O
InChIInChI=1S/C24H23N3O3/c1-3-30-19-8-6-7-17(23(19)28)22(27-20-9-4-5-14-25-20)18-13-12-16-11-10-15(2)26-21(16)24(18)29/h4-14,22,28-29H,3H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyHJOYWNZTRJUEOI-QFIPXVFZSA-O
XLogP4.37
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol with MolForge

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Launch Full Analysis

Related Compounds

7-[(R)-(2-methoxyphenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol
CID 7307119
7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 6980594
7-[(R)-(2,3-dimethoxyphenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol
CID 7348936
2-methyl-7-[(R)-[(4-methylpyridin-1-ium-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol
CID 7439828
7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7106312
7-[(4-ethoxy-3-methoxyphenyl)-(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 2922621
2-methyl-7-[(2-methylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2907464
2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol
CID 7029562
7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7012634
7-[(3-ethoxy-4-methoxyphenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 6009252
7-[(R)-(4-chlorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 6980884
7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
CID 3625041

Frequently Asked Questions

What is the IUPAC name of 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol?
The IUPAC name of 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol (CID 7500221) is 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol.
What is the SMILES notation for 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol?
The canonical SMILES for 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol is CCOc1cccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1O.
What is the InChIKey of 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol?
The InChIKey is HJOYWNZTRJUEOI-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H23N3O3/c1-3-30-19-8-6-7-17(23(19)28)22(27-20-9-4-5-14-25-20)18-13-12-16-11-10-15(2)26-21(16)24(18)29/h4-14,22,28-29H,3H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1.
What are the key properties of 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol?
7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol has a molecular weight of 402.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-(3-ethoxy-2-hydroxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 7500221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).