7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

C24H24N3O2+ — CID 7012634

IUPAC7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESCC(C)Oc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C24H23N3O2/c1-16(2)29-19-11-8-18(9-12-19)22(27-21-7-3-4-14-25-21)20-13-10-17-6-5-15-26-23(17)24(20)28/h3-16,22,28H,1-2H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyLIQUBTUWBFWXRU-QFIPXVFZSA-O
MW386.48 g/mol
LogP4.74
Rot. Bonds6

About 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (PubChem CID 7012634) has the molecular formula C24H24N3O2+ and a molecular weight of 386.48 g/mol. Its IUPAC name is 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
PubChem CID7012634
Molecular FormulaC24H24N3O2+
Molecular Weight386.48 g/mol
Exact Mass386.19
IUPAC Name7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESCC(C)Oc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C24H23N3O2/c1-16(2)29-19-11-8-18(9-12-19)22(27-21-7-3-4-14-25-21)20-13-10-17-6-5-15-26-23(17)24(20)28/h3-16,22,28H,1-2H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyLIQUBTUWBFWXRU-QFIPXVFZSA-O
XLogP4.74
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol with MolForge

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Related Compounds

7-[(R)-(4-chlorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 6980884
7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7106312
7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 4196680
7-[(4-propan-2-yloxyanilino)-pyridin-3-ylmethyl]quinolin-8-ol
CID 19233207
7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7118139
7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
CID 3625041
7-[[(6-methylpyridin-1-ium-2-yl)amino]-pyridin-1-ium-4-ylmethyl]quinolin-8-ol
CID 3642270
7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 7025586
7-[(4-ethoxyanilino)-(4-fluorophenyl)methyl]quinolin-8-ol
CID 19232821
7-[(3-ethoxy-4-methoxyphenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 6009252
7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol
CID 2146781
7-[(4-ethoxyanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 16644263

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (CID 7012634) is 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is CC(C)Oc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1.
What is the InChIKey of 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is LIQUBTUWBFWXRU-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H23N3O2/c1-16(2)29-19-11-8-18(9-12-19)22(27-21-7-3-4-14-25-21)20-13-10-17-6-5-15-26-23(17)24(20)28/h3-16,22,28H,1-2H3,(H,25,27)/p+1/t22-/m0/s1.
What are the key properties of 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol has a molecular weight of 386.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 7012634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).