7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol

C25H26N3O3+ — CID 3388238

IUPAC7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol
SMILESCCOc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc[nH+]c3c2O)cc1OC
InChIInChI=1S/C25H25N3O3/c1-4-31-20-10-8-18(15-21(20)30-3)23(28-22-14-16(2)11-13-26-22)19-9-7-17-6-5-12-27-24(17)25(19)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/p+1
InChIKeyXVTIDQOMNUCNHZ-UHFFFAOYSA-O
MW416.50 g/mol
LogP4.67
Rot. Bonds7

About 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol

7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol (PubChem CID 3388238) has the molecular formula C25H26N3O3+ and a molecular weight of 416.50 g/mol. Its IUPAC name is 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol.

Molecular Properties

Compound Name7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol
PubChem CID3388238
Molecular FormulaC25H26N3O3+
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol
SMILESCCOc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc[nH+]c3c2O)cc1OC
InChIInChI=1S/C25H25N3O3/c1-4-31-20-10-8-18(15-21(20)30-3)23(28-22-14-16(2)11-13-26-22)19-9-7-17-6-5-12-27-24(17)25(19)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/p+1
InChIKeyXVTIDQOMNUCNHZ-UHFFFAOYSA-O
XLogP4.67
TPSA77.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 2906710
7-[(3-ethoxy-4-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 2907339
7-[[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]quinolin-1-ium-8-ol
CID 4201886
7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 2895088
7-[(4-ethoxy-3-methoxyphenyl)-(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 2922621
7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 2221476
7-[(3-ethoxy-4-methoxyphenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 6009252
7-[(R)-(3-ethoxy-4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 7045638
7-[(4-ethoxy-3-methoxyphenyl)-[(5-methyl-3-pyridinyl)amino]methyl]quinolin-8-ol
CID 44555339
7-[(R)-(2-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 7500417
7-[(4-ethylphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 2906981
7-[(R)-(3-chloro-4,5-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-2-methylquinolin-8-ol
CID 1303334

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol?
The IUPAC name of 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol (CID 3388238) is 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol.
What is the SMILES notation for 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol?
The canonical SMILES for 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol is CCOc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc[nH+]c3c2O)cc1OC.
What is the InChIKey of 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol?
The InChIKey is XVTIDQOMNUCNHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3O3/c1-4-31-20-10-8-18(15-21(20)30-3)23(28-22-14-16(2)11-13-26-22)19-9-7-17-6-5-12-27-24(17)25(19)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/p+1.
What are the key properties of 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol?
7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol has a molecular weight of 416.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethoxy-3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-1-ium-8-ol is sourced from PubChem (CID 3388238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).