3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine

C14H14N4O — CID 106414574

IUPAC3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
SMILESCc1cc2c(NCc3ccno3)ccc(N)c2cn1
InChIInChI=1S/C14H14N4O/c1-9-6-11-12(8-16-9)13(15)2-3-14(11)17-7-10-4-5-18-19-10/h2-6,8,17H,7,15H2,1H3
InChIKeySYSFUYIVILSLKE-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.73
Rot. Bonds3

About 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine

3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine (PubChem CID 106414574) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
PubChem CID106414574
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
SMILESCc1cc2c(NCc3ccno3)ccc(N)c2cn1
InChIInChI=1S/C14H14N4O/c1-9-6-11-12(8-16-9)13(15)2-3-14(11)17-7-10-4-5-18-19-10/h2-6,8,17H,7,15H2,1H3
InChIKeySYSFUYIVILSLKE-UHFFFAOYSA-N
XLogP2.73
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
CID 102713713
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
CID 102713482
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
4-methyl-1-N-(1,2-oxazol-5-ylmethyl)benzene-1,2-diamine
CID 106414484
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
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
4-methyl-2-N-(1,2-oxazol-5-ylmethyl)pyridine-2,5-diamine
CID 106414445
5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
CID 102713629

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine (CID 106414574) is 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine is Cc1cc2c(NCc3ccno3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine?
The InChIKey is SYSFUYIVILSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-9-6-11-12(8-16-9)13(15)2-3-14(11)17-7-10-4-5-18-19-10/h2-6,8,17H,7,15H2,1H3.
What are the key properties of 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine?
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine has a molecular weight of 254.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 106414574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).