2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

C17H17N5O2 — CID 101008216

IUPAC2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESC/N=C/c1cn(C)c(=O)c2cc3c(=O)n(C)cc(/C=N/C)c3nc12
InChIInChI=1S/C17H17N5O2/c1-18-6-10-8-21(3)16(23)12-5-13-15(20-14(10)12)11(7-19-2)9-22(4)17(13)24/h5-9H,1-4H3/b18-6+,19-7+
InChIKeyXSFICQHHUGLEFG-JRGWAENISA-N
MW323.36 g/mol
LogP0.88
Rot. Bonds2

About 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (PubChem CID 101008216) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID101008216
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESC/N=C/c1cn(C)c(=O)c2cc3c(=O)n(C)cc(/C=N/C)c3nc12
InChIInChI=1S/C17H17N5O2/c1-18-6-10-8-21(3)16(23)12-5-13-15(20-14(10)12)11(7-19-2)9-22(4)17(13)24/h5-9H,1-4H3/b18-6+,19-7+
InChIKeyXSFICQHHUGLEFG-JRGWAENISA-N
XLogP0.88
TPSA81.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (CID 101008216) is 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is C/N=C/c1cn(C)c(=O)c2cc3c(=O)n(C)cc(/C=N/C)c3nc12.
What is the InChIKey of 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The InChIKey is XSFICQHHUGLEFG-JRGWAENISA-N. The full InChI is InChI=1S/C17H17N5O2/c1-18-6-10-8-21(3)16(23)12-5-13-15(20-14(10)12)11(7-19-2)9-22(4)17(13)24/h5-9H,1-4H3/b18-6+,19-7+.
What are the key properties of 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione has a molecular weight of 323.36 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-4,6-bis(methyliminomethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 101008216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).