4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline

C61H61N11 — CID 165101890

IUPAC4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline
SMILESCc1cc2cc(C)ncc2cn1.Cc1cc2nccnc2cc1C.Cc1ccc(C)c2nccnc12.Cc1ccc(C)c2nccnc12.Cc1cccc2cncc(C)c12.Cc1ccnc2c(C)ccnc12
InChIInChI=1S/C11H11N.5C10H10N2/c1-8-4-3-5-10-7-12-6-9(2)11(8)10;1-7-3-9-4-8(2)12-6-10(9)5-11-7;1-7-3-5-12-10-8(2)4-6-11-9(7)10;1-7-5-9-10(6-8(7)2)12-4-3-11-9;2*1-7-3-4-8(2)10-9(7)11-5-6-12-10/h3-7H,1-2H3;5*3-6H,1-2H3
InChIKeyYLWVSSKNVVFNMU-UHFFFAOYSA-N
MW948.24 g/mol
LogP14.08
Rot. Bonds

About 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline

4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline (PubChem CID 165101890) has the molecular formula C61H61N11 and a molecular weight of 948.24 g/mol. Its IUPAC name is 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline.

Molecular Properties

Compound Name4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline
PubChem CID165101890
Molecular FormulaC61H61N11
Molecular Weight948.24 g/mol
Exact Mass947.51
IUPAC Name4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline
SMILESCc1cc2cc(C)ncc2cn1.Cc1cc2nccnc2cc1C.Cc1ccc(C)c2nccnc12.Cc1ccc(C)c2nccnc12.Cc1cccc2cncc(C)c12.Cc1ccnc2c(C)ccnc12
InChIInChI=1S/C11H11N.5C10H10N2/c1-8-4-3-5-10-7-12-6-9(2)11(8)10;1-7-3-9-4-8(2)12-6-10(9)5-11-7;1-7-3-5-12-10-8(2)4-6-11-9(7)10;1-7-5-9-10(6-8(7)2)12-4-3-11-9;2*1-7-3-4-8(2)10-9(7)11-5-6-12-10/h3-7H,1-2H3;5*3-6H,1-2H3
InChIKeyYLWVSSKNVVFNMU-UHFFFAOYSA-N
XLogP14.08
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.24
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline?
The IUPAC name of 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline (CID 165101890) is 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline.
What is the SMILES notation for 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline?
The canonical SMILES for 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline is Cc1cc2cc(C)ncc2cn1.Cc1cc2nccnc2cc1C.Cc1ccc(C)c2nccnc12.Cc1ccc(C)c2nccnc12.Cc1cccc2cncc(C)c12.Cc1ccnc2c(C)ccnc12.
What is the InChIKey of 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline?
The InChIKey is YLWVSSKNVVFNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N.5C10H10N2/c1-8-4-3-5-10-7-12-6-9(2)11(8)10;1-7-3-9-4-8(2)12-6-10(9)5-11-7;1-7-3-5-12-10-8(2)4-6-11-9(7)10;1-7-5-9-10(6-8(7)2)12-4-3-11-9;2*1-7-3-4-8(2)10-9(7)11-5-6-12-10/h3-7H,1-2H3;5*3-6H,1-2H3.
What are the key properties of 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline?
4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline has a molecular weight of 948.24 g/mol, XLogP of 14.08, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylisoquinoline;3,6-dimethyl-2,7-naphthyridine;4,8-dimethyl-1,5-naphthyridine;bis(5,8-dimethylquinoxaline);6,7-dimethylquinoxaline is sourced from PubChem (CID 165101890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).