5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine

C21H17N3 — CID 159828030

IUPAC5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine
SMILESNc1cnc2cccc(C#Cc3ccc(C4=NCCC4)cc3)c2c1
InChIInChI=1S/C21H17N3/c22-18-13-19-16(3-1-4-21(19)24-14-18)9-6-15-7-10-17(11-8-15)20-5-2-12-23-20/h1,3-4,7-8,10-11,13-14H,2,5,12,22H2
InChIKeyZJAZWHYTOFNWBS-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.80
Rot. Bonds1

About 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine

5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine (PubChem CID 159828030) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine.

Molecular Properties

Compound Name5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine
PubChem CID159828030
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine
SMILESNc1cnc2cccc(C#Cc3ccc(C4=NCCC4)cc3)c2c1
InChIInChI=1S/C21H17N3/c22-18-13-19-16(3-1-4-21(19)24-14-18)9-6-15-7-10-17(11-8-15)20-5-2-12-23-20/h1,3-4,7-8,10-11,13-14H,2,5,12,22H2
InChIKeyZJAZWHYTOFNWBS-UHFFFAOYSA-N
XLogP3.80
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,3,4,5,6,7-hexahydroazocin-8-yl)quinoline
CID 23447714
4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine
CID 158082898
4-[2-(4-methylphenyl)ethynyl]quinoline
CID 11356949
3-methyl-5-(2,3,4,5-tetrahydropyridin-6-yl)pyridin-2-amine
CID 102542767
3-amino-1-benzazepin-5-one
CID 67614263
3-methylquinoline-5-carbonitrile
CID 23510421
5-(4-bromo-3-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 66621338
6-(4-ethylphenyl)-2,3,4,5-tetrahydropyridine
CID 151560856
3-[(3-aminoquinolin-4-yl)-methylamino]benzonitrile
CID 103963260
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
2-phenyl-3H-pyrrolo[2,3-b]pyridin-5-amine
CID 125490764
3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 121259673

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine?
The IUPAC name of 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine (CID 159828030) is 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine.
What is the SMILES notation for 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine?
The canonical SMILES for 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine is Nc1cnc2cccc(C#Cc3ccc(C4=NCCC4)cc3)c2c1.
What is the InChIKey of 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine?
The InChIKey is ZJAZWHYTOFNWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3/c22-18-13-19-16(3-1-4-21(19)24-14-18)9-6-15-7-10-17(11-8-15)20-5-2-12-23-20/h1,3-4,7-8,10-11,13-14H,2,5,12,22H2.
What are the key properties of 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine?
5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine has a molecular weight of 311.39 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine is sourced from PubChem (CID 159828030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).