N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine

C16H17N3O2 — CID 106539045

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NCc3c(C)noc3C)c2c1
InChIInChI=1S/C16H17N3O2/c1-10-15(11(2)21-19-10)9-18-16-14-8-13(20-3)5-4-12(14)6-7-17-16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyROOXCUHRWUWZIK-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.46
Rot. Bonds4

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine (PubChem CID 106539045) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine
PubChem CID106539045
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NCc3c(C)noc3C)c2c1
InChIInChI=1S/C16H17N3O2/c1-10-15(11(2)21-19-10)9-18-16-14-8-13(20-3)5-4-12(14)6-7-17-16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyROOXCUHRWUWZIK-UHFFFAOYSA-N
XLogP3.46
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]isoquinolin-1-amine
CID 106402604
7-methoxy-N-(pyridin-4-ylmethyl)isoquinolin-1-amine
CID 106537423
7-methoxy-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]isoquinolin-1-amine
CID 106418459
7-methoxy-N-[(3-methylthiophen-2-yl)methyl]isoquinolin-1-amine
CID 106539104
7-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]isoquinolin-1-amine
CID 106537936
7-methoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]isoquinolin-1-amine
CID 106539056
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
CID 106539492
N-(cyclopentylmethyl)-7-methoxyisoquinolin-1-amine
CID 106537491
N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine
CID 106306394

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine (CID 106539045) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine is COc1ccc2ccnc(NCc3c(C)noc3C)c2c1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine?
The InChIKey is ROOXCUHRWUWZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-15(11(2)21-19-10)9-18-16-14-8-13(20-3)5-4-12(14)6-7-17-16/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine has a molecular weight of 283.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106539045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).