5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine

C14H15N5 — CID 102713482

IUPAC5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(NCc3cnc[nH]3)ccc(N)c2cn1
InChIInChI=1S/C14H15N5/c1-9-4-11-12(7-17-9)13(15)2-3-14(11)18-6-10-5-16-8-19-10/h2-5,7-8,18H,6,15H2,1H3,(H,16,19)
InChIKeySXXWFHUXIXLREK-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.46
Rot. Bonds3

About 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine

5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine (PubChem CID 102713482) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
PubChem CID102713482
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(NCc3cnc[nH]3)ccc(N)c2cn1
InChIInChI=1S/C14H15N5/c1-9-4-11-12(7-17-9)13(15)2-3-14(11)18-6-10-5-16-8-19-10/h2-5,7-8,18H,6,15H2,1H3,(H,16,19)
InChIKeySXXWFHUXIXLREK-UHFFFAOYSA-N
XLogP2.46
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
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
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
CID 102713629
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
CID 102713445

Frequently Asked Questions

What is the IUPAC name of 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine (CID 102713482) is 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine is Cc1cc2c(NCc3cnc[nH]3)ccc(N)c2cn1.
What is the InChIKey of 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine?
The InChIKey is SXXWFHUXIXLREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-9-4-11-12(7-17-9)13(15)2-3-14(11)18-6-10-5-16-8-19-10/h2-5,7-8,18H,6,15H2,1H3,(H,16,19).
What are the key properties of 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine?
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine has a molecular weight of 253.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 102713482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).