6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine

C13H17N3O2 — CID 14068971

IUPAC6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine
SMILESCOc1cc2cc(N(C)C)nc(N)c2cc1OC
InChIInChI=1S/C13H17N3O2/c1-16(2)12-6-8-5-10(17-3)11(18-4)7-9(8)13(14)15-12/h5-7H,1-4H3,(H2,14,15)
InChIKeyMVIBRSRSKGBEJE-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.90
Rot. Bonds3

About 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine

6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine (PubChem CID 14068971) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine.

Molecular Properties

Compound Name6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine
PubChem CID14068971
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine
SMILESCOc1cc2cc(N(C)C)nc(N)c2cc1OC
InChIInChI=1S/C13H17N3O2/c1-16(2)12-6-8-5-10(17-3)11(18-4)7-9(8)13(14)15-12/h5-7H,1-4H3,(H2,14,15)
InChIKeyMVIBRSRSKGBEJE-UHFFFAOYSA-N
XLogP1.90
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine?
The IUPAC name of 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine (CID 14068971) is 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine.
What is the SMILES notation for 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine?
The canonical SMILES for 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine is COc1cc2cc(N(C)C)nc(N)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine?
The InChIKey is MVIBRSRSKGBEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(2)12-6-8-5-10(17-3)11(18-4)7-9(8)13(14)15-12/h5-7H,1-4H3,(H2,14,15).
What are the key properties of 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine?
6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine has a molecular weight of 247.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine is sourced from PubChem (CID 14068971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).