3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine

C14H15N5O — CID 106393818

IUPAC3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NCCc3ncno3)ccc(N)c2cn1
InChIInChI=1S/C14H15N5O/c1-9-6-10-11(7-17-9)12(15)2-3-13(10)16-5-4-14-18-8-19-20-14/h2-3,6-8,16H,4-5,15H2,1H3
InChIKeyVFQVVCLHPCATAM-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.16
Rot. Bonds4

About 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine

3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine (PubChem CID 106393818) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
PubChem CID106393818
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NCCc3ncno3)ccc(N)c2cn1
InChIInChI=1S/C14H15N5O/c1-9-6-10-11(7-17-9)12(15)2-3-13(10)16-5-4-14-18-8-19-20-14/h2-3,6-8,16H,4-5,15H2,1H3
InChIKeyVFQVVCLHPCATAM-UHFFFAOYSA-N
XLogP2.16
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]quinoline-5,8-diamine
CID 106393652
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine
CID 102712947
ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
CID 106407389
4-bromo-5-fluoro-1-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393762
3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
CID 102713713
3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine
CID 102713341

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine (CID 106393818) is 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine is Cc1cc2c(NCCc3ncno3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine?
The InChIKey is VFQVVCLHPCATAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-9-6-10-11(7-17-9)12(15)2-3-13(10)16-5-4-14-18-8-19-20-14/h2-3,6-8,16H,4-5,15H2,1H3.
What are the key properties of 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine?
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine has a molecular weight of 269.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 106393818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).