N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine

C21H20N2 — CID 166382956

IUPACN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine
SMILESc1ccc2c(c1)CCC1C(Nc3nccc4ccccc34)CC21
InChIInChI=1S/C21H20N2/c1-3-7-16-14(5-1)9-10-18-19(16)13-20(18)23-21-17-8-4-2-6-15(17)11-12-22-21/h1-8,11-12,18-20H,9-10,13H2,(H,22,23)
InChIKeyWSXYHYFEZZACDO-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.77
Rot. Bonds2

About N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine

N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine (PubChem CID 166382956) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine
PubChem CID166382956
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC NameN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine
SMILESc1ccc2c(c1)CCC1C(Nc3nccc4ccccc34)CC21
InChIInChI=1S/C21H20N2/c1-3-7-16-14(5-1)9-10-18-19(16)13-20(18)23-21-17-8-4-2-6-15(17)11-12-22-21/h1-8,11-12,18-20H,9-10,13H2,(H,22,23)
InChIKeyWSXYHYFEZZACDO-UHFFFAOYSA-N
XLogP4.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-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

N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine
CID 166382963
3-N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)pyrazine-2,3-diamine
CID 166243715
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine
CID 167801144
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167871225
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-amine
CID 167818837
N-(3,3-dimethylcyclopentyl)isoquinolin-1-amine
CID 114548093
N-[(3S,4R)-4-methoxyoxolan-3-yl]isoquinolin-1-amine
CID 134707695
1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]isoquinoline
CID 54756531
4-[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]pyridine
CID 10443504
formic acid;2-[4-(isoquinolin-1-ylamino)piperidin-1-yl]ethanol
CID 154914907
2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-6-amino-1H-1,3,5-triazine-4-thione
CID 83241113
ethane;isoquinolin-1-ylhydrazine
CID 142316933

Frequently Asked Questions

What is the IUPAC name of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine?
The IUPAC name of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine (CID 166382956) is N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine.
What is the SMILES notation for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine?
The canonical SMILES for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine is c1ccc2c(c1)CCC1C(Nc3nccc4ccccc34)CC21.
What is the InChIKey of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine?
The InChIKey is WSXYHYFEZZACDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-3-7-16-14(5-1)9-10-18-19(16)13-20(18)23-21-17-8-4-2-6-15(17)11-12-22-21/h1-8,11-12,18-20H,9-10,13H2,(H,22,23).
What are the key properties of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine?
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine has a molecular weight of 300.41 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)isoquinolin-1-amine is sourced from PubChem (CID 166382956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).