7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol

C24H24N3O2+ — CID 6980594

IUPAC7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
SMILESCOc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C
InChIInChI=1S/C24H23N3O2/c1-15-14-18(10-12-20(15)29-3)22(27-21-6-4-5-13-25-21)19-11-9-17-8-7-16(2)26-23(17)24(19)28/h4-14,22,28H,1-3H3,(H,25,27)/p+1/t22-/m1/s1
InChIKeyJESKFHBAGSEHPY-JOCHJYFZSA-O
MW386.48 g/mol
LogP4.58
Rot. Bonds5

About 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol

7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol (PubChem CID 6980594) has the molecular formula C24H24N3O2+ and a molecular weight of 386.48 g/mol. Its IUPAC name is 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol.

Molecular Properties

Compound Name7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
PubChem CID6980594
Molecular FormulaC24H24N3O2+
Molecular Weight386.48 g/mol
Exact Mass386.19
IUPAC Name7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol
SMILESCOc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C
InChIInChI=1S/C24H23N3O2/c1-15-14-18(10-12-20(15)29-3)22(27-21-6-4-5-13-25-21)19-11-9-17-8-7-16(2)26-23(17)24(19)28/h4-14,22,28H,1-3H3,(H,25,27)/p+1/t22-/m1/s1
InChIKeyJESKFHBAGSEHPY-JOCHJYFZSA-O
XLogP4.58
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol?
The IUPAC name of 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol (CID 6980594) is 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol.
What is the SMILES notation for 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol?
The canonical SMILES for 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol is COc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C.
What is the InChIKey of 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol?
The InChIKey is JESKFHBAGSEHPY-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H23N3O2/c1-15-14-18(10-12-20(15)29-3)22(27-21-6-4-5-13-25-21)19-11-9-17-8-7-16(2)26-23(17)24(19)28/h4-14,22,28H,1-3H3,(H,25,27)/p+1/t22-/m1/s1.
What are the key properties of 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol?
7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol has a molecular weight of 386.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-(4-methoxy-3-methylphenyl)-(pyridin-1-ium-2-ylamino)methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 6980594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).