4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine

C24H23N3 — CID 158082898

IUPAC4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine
SMILESCc1cccc2c(C#Cc3ccc(C4=NCC(C)(C)C4)cc3)c(N)ncc12
InChIInChI=1S/C24H23N3/c1-16-5-4-6-19-20(23(25)26-14-21(16)19)12-9-17-7-10-18(11-8-17)22-13-24(2,3)15-27-22/h4-8,10-11,14H,13,15H2,1-3H3,(H2,25,26)
InChIKeyHHEIIUSGWZTATB-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.74
Rot. Bonds1

About 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine

4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine (PubChem CID 158082898) has the molecular formula C24H23N3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine.

Molecular Properties

Compound Name4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine
PubChem CID158082898
Molecular FormulaC24H23N3
Molecular Weight353.47 g/mol
Exact Mass353.19
IUPAC Name4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine
SMILESCc1cccc2c(C#Cc3ccc(C4=NCC(C)(C)C4)cc3)c(N)ncc12
InChIInChI=1S/C24H23N3/c1-16-5-4-6-19-20(23(25)26-14-21(16)19)12-9-17-7-10-18(11-8-17)22-13-24(2,3)15-27-22/h4-8,10-11,14H,13,15H2,1-3H3,(H2,25,26)
InChIKeyHHEIIUSGWZTATB-UHFFFAOYSA-N
XLogP4.74
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-4-methylpyridin-2-amine
CID 142291210
4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol
CID 157183778
3-methyl-5-(4-methylnaphthalen-1-yl)pyridin-2-amine
CID 83170641
5-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]ethynyl]quinolin-3-amine
CID 159828030
5-(4-fluoronaphthalen-1-yl)-3-methylpyridin-2-amine
CID 83170406
4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 118687647
5-(4-methylphenyl)-3-(2-phenylethynyl)pyrazin-2-amine
CID 58455780
4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
CID 129256827
6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol
CID 162203038
[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone
CID 142291167
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
3-methyl-5-(2,3,4,5-tetrahydropyridin-6-yl)pyridin-2-amine
CID 102542767

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine?
The IUPAC name of 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine (CID 158082898) is 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine.
What is the SMILES notation for 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine?
The canonical SMILES for 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine is Cc1cccc2c(C#Cc3ccc(C4=NCC(C)(C)C4)cc3)c(N)ncc12.
What is the InChIKey of 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine?
The InChIKey is HHEIIUSGWZTATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3/c1-16-5-4-6-19-20(23(25)26-14-21(16)19)12-9-17-7-10-18(11-8-17)22-13-24(2,3)15-27-22/h4-8,10-11,14H,13,15H2,1-3H3,(H2,25,26).
What are the key properties of 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine?
4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine has a molecular weight of 353.47 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenyl]ethynyl]-8-methylisoquinolin-3-amine is sourced from PubChem (CID 158082898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).