3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene

C19H21N4+ — CID 162037826

IUPAC3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene
SMILESCC12CCC([n+]3c(-c4nccc5ccccc45)n[nH]c31)C2(C)C
InChIInChI=1S/C19H20N4/c1-18(2)14-8-10-19(18,3)17-22-21-16(23(14)17)15-13-7-5-4-6-12(13)9-11-20-15/h4-7,9,11,14H,8,10H2,1-3H3/p+1
InChIKeyMMINXDWFJXTVLI-UHFFFAOYSA-O
MW305.40 g/mol
LogP3.54
Rot. Bonds1

About 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene

3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene (PubChem CID 162037826) has the molecular formula C19H21N4+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene.

Molecular Properties

Compound Name3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene
PubChem CID162037826
Molecular FormulaC19H21N4+
Molecular Weight305.40 g/mol
Exact Mass305.18
IUPAC Name3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene
SMILESCC12CCC([n+]3c(-c4nccc5ccccc45)n[nH]c31)C2(C)C
InChIInChI=1S/C19H20N4/c1-18(2)14-8-10-19(18,3)17-22-21-16(23(14)17)15-13-7-5-4-6-12(13)9-11-20-15/h4-7,9,11,14H,8,10H2,1-3H3/p+1
InChIKeyMMINXDWFJXTVLI-UHFFFAOYSA-O
XLogP3.54
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylcyclopentyl)isoquinolin-1-amine
CID 114548093
1,10,10-trimethyl-5-naphthalen-1-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 140903797
5-isoquinolin-1-yl-10,10-dimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;platinum(2+)
CID 140752743
5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;platinum(2+)
CID 140635955
N-[(2-isoquinolin-1-yl-1H-imidazol-5-yl)methyl]cyclopropanamine
CID 63948467
1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline
CID 62733394
1-(4-ethylphenyl)isoquinoline
CID 58184660
(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol
CID 79601052
5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 116682532
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995
(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
CID 71474923

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene?
The IUPAC name of 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene (CID 162037826) is 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene.
What is the SMILES notation for 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene?
The canonical SMILES for 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene is CC12CCC([n+]3c(-c4nccc5ccccc45)n[nH]c31)C2(C)C.
What is the InChIKey of 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene?
The InChIKey is MMINXDWFJXTVLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4/c1-18(2)14-8-10-19(18,3)17-22-21-16(23(14)17)15-13-7-5-4-6-12(13)9-11-20-15/h4-7,9,11,14H,8,10H2,1-3H3/p+1.
What are the key properties of 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene?
3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene has a molecular weight of 305.40 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-7,10,10-trimethyl-4,5-diaza-2-azoniatricyclo[5.2.1.02,6]deca-2(6),3-diene is sourced from PubChem (CID 162037826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).