N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine

C22H22N2O — CID 167801144

IUPACN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NC3CC4c5ccccc5CCC34)nccc12
InChIInChI=1S/C22H22N2O/c1-25-21-8-4-7-18-17(21)11-12-23-22(18)24-20-13-19-15-6-3-2-5-14(15)9-10-16(19)20/h2-8,11-12,16,19-20H,9-10,13H2,1H3,(H,23,24)
InChIKeyRJQLQDASPGMRSN-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.77
Rot. Bonds3

About N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine

N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine (PubChem CID 167801144) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine
PubChem CID167801144
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC NameN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NC3CC4c5ccccc5CCC34)nccc12
InChIInChI=1S/C22H22N2O/c1-25-21-8-4-7-18-17(21)11-12-23-22(18)24-20-13-19-15-6-3-2-5-14(15)9-10-16(19)20/h2-8,11-12,16,19-20H,9-10,13H2,1H3,(H,23,24)
InChIKeyRJQLQDASPGMRSN-UHFFFAOYSA-N
XLogP4.77
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine (CID 167801144) is N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine is COc1cccc2c(NC3CC4c5ccccc5CCC34)nccc12.
What is the InChIKey of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine?
The InChIKey is RJQLQDASPGMRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-25-21-8-4-7-18-17(21)11-12-23-22(18)24-20-13-19-15-6-3-2-5-14(15)9-10-16(19)20/h2-8,11-12,16,19-20H,9-10,13H2,1H3,(H,23,24).
What are the key properties of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine?
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine has a molecular weight of 330.43 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 167801144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).