2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine

C22H21N3O2 — CID 90117761

IUPAC2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine
SMILESCOc1cc2c(Cc3ccc4cccc(N)c4n3)cnc(C)c2cc1OC
InChIInChI=1S/C22H21N3O2/c1-13-17-10-20(26-2)21(27-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(23)22(14)25-16/h4-8,10-12H,9,23H2,1-3H3
InChIKeyHRHRVUZKLUVCKM-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.28
Rot. Bonds4

About 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine

2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine (PubChem CID 90117761) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine
PubChem CID90117761
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine
SMILESCOc1cc2c(Cc3ccc4cccc(N)c4n3)cnc(C)c2cc1OC
InChIInChI=1S/C22H21N3O2/c1-13-17-10-20(26-2)21(27-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(23)22(14)25-16/h4-8,10-12H,9,23H2,1-3H3
InChIKeyHRHRVUZKLUVCKM-UHFFFAOYSA-N
XLogP4.28
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine?
The IUPAC name of 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine (CID 90117761) is 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine.
What is the SMILES notation for 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine?
The canonical SMILES for 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine is COc1cc2c(Cc3ccc4cccc(N)c4n3)cnc(C)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine?
The InChIKey is HRHRVUZKLUVCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-13-17-10-20(26-2)21(27-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(23)22(14)25-16/h4-8,10-12H,9,23H2,1-3H3.
What are the key properties of 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine?
2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine has a molecular weight of 359.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-amine is sourced from PubChem (CID 90117761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).