1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride

C26H28ClN3 — CID 175042863

IUPAC1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride
SMILESC=C1C=Cc2cc(N(C)C)ccc2N1/C=C/c1cc(C)n(-c2ccccc2)c1C.Cl
InChIInChI=1S/C26H27N3.ClH/c1-19-11-12-23-18-25(27(4)5)13-14-26(23)28(19)16-15-22-17-20(2)29(21(22)3)24-9-7-6-8-10-24;/h6-18H,1H2,2-5H3;1H/b16-15+;
InChIKeyFDSOEFJLOAGCKB-GEEYTBSJSA-N
MW417.98 g/mol
LogP6.60
Rot. Bonds4

About 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride

1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride (PubChem CID 175042863) has the molecular formula C26H28ClN3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride.

Molecular Properties

Compound Name1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride
PubChem CID175042863
Molecular FormulaC26H28ClN3
Molecular Weight417.98 g/mol
Exact Mass417.20
IUPAC Name1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride
SMILESC=C1C=Cc2cc(N(C)C)ccc2N1/C=C/c1cc(C)n(-c2ccccc2)c1C.Cl
InChIInChI=1S/C26H27N3.ClH/c1-19-11-12-23-18-25(27(4)5)13-14-26(23)28(19)16-15-22-17-20(2)29(21(22)3)24-9-7-6-8-10-24;/h6-18H,1H2,2-5H3;1H/b16-15+;
InChIKeyFDSOEFJLOAGCKB-GEEYTBSJSA-N
XLogP6.60
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine
CID 175047317
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine
CID 57351566
3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-amine
CID 169464765
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583599
(4E)-4-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6372846
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate
CID 173149948
5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3382859
(5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6512770
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 134056404
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione
CID 59723685
1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine
CID 138398899

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride?
The IUPAC name of 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride (CID 175042863) is 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride.
What is the SMILES notation for 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride?
The canonical SMILES for 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride is C=C1C=Cc2cc(N(C)C)ccc2N1/C=C/c1cc(C)n(-c2ccccc2)c1C.Cl.
What is the InChIKey of 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride?
The InChIKey is FDSOEFJLOAGCKB-GEEYTBSJSA-N. The full InChI is InChI=1S/C26H27N3.ClH/c1-19-11-12-23-18-25(27(4)5)13-14-26(23)28(19)16-15-22-17-20(2)29(21(22)3)24-9-7-6-8-10-24;/h6-18H,1H2,2-5H3;1H/b16-15+;.
What are the key properties of 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride?
1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride is sourced from PubChem (CID 175042863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).