2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol

C26H26N3O2+ — CID 7029562

IUPAC2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol
SMILESC=CCOc1cccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C26H25N3O2/c1-4-15-31-21-9-6-8-20(16-21)24(29-23-10-5-7-17(2)27-23)22-14-13-19-12-11-18(3)28-25(19)26(22)30/h4-14,16,24,30H,1,15H2,2-3H3,(H,27,29)/p+1/t24-/m1/s1
InChIKeyFJGCIPBPZJRWFH-XMMPIXPASA-O
MW412.51 g/mol
LogP5.14
Rot. Bonds7

About 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol

2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol (PubChem CID 7029562) has the molecular formula C26H26N3O2+ and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol
PubChem CID7029562
Molecular FormulaC26H26N3O2+
Molecular Weight412.51 g/mol
Exact Mass412.20
IUPAC Name2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol
SMILESC=CCOc1cccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C26H25N3O2/c1-4-15-31-21-9-6-8-20(16-21)24(29-23-10-5-7-17(2)27-23)22-14-13-19-12-11-18(3)28-25(19)26(22)30/h4-14,16,24,30H,1,15H2,2-3H3,(H,27,29)/p+1/t24-/m1/s1
InChIKeyFJGCIPBPZJRWFH-XMMPIXPASA-O
XLogP5.14
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol?
The IUPAC name of 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol (CID 7029562) is 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol?
The canonical SMILES for 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol is C=CCOc1cccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)c1.
What is the InChIKey of 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol?
The InChIKey is FJGCIPBPZJRWFH-XMMPIXPASA-O. The full InChI is InChI=1S/C26H25N3O2/c1-4-15-31-21-9-6-8-20(16-21)24(29-23-10-5-7-17(2)27-23)22-14-13-19-12-11-18(3)28-25(19)26(22)30/h4-14,16,24,30H,1,15H2,2-3H3,(H,27,29)/p+1/t24-/m1/s1.
What are the key properties of 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol?
2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol has a molecular weight of 412.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(R)-[(6-methylpyridin-1-ium-2-yl)amino]-(3-prop-2-enoxyphenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 7029562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).