8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

C22H18N6O3 — CID 43865025

IUPAC8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESCOc1ccc(Cn2ccc3nc4ccn(-c5n[nH]c(C)n5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C22H18N6O3/c1-13-23-22(26-25-13)28-10-8-19-17(21(28)30)11-16-18(24-19)7-9-27(20(16)29)12-14-3-5-15(31-2)6-4-14/h3-11H,12H2,1-2H3,(H,23,25,26)
InChIKeyLWKBIRXGIPSBAN-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.18
Rot. Bonds4

About 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (PubChem CID 43865025) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID43865025
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESCOc1ccc(Cn2ccc3nc4ccn(-c5n[nH]c(C)n5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C22H18N6O3/c1-13-23-22(26-25-13)28-10-8-19-17(21(28)30)11-16-18(24-19)7-9-27(20(16)29)12-14-3-5-15(31-2)6-4-14/h3-11H,12H2,1-2H3,(H,23,25,26)
InChIKeyLWKBIRXGIPSBAN-UHFFFAOYSA-N
XLogP2.18
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507278
2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-(2-morpholin-4-ylethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865002
2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione
CID 71671202
6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
6-[(4-methoxyphenyl)methyl]-2-methyl-3-(pyrrolidine-1-carbonyl)-1,6-naphthyridin-5-one
CID 20946748
2-(3-methoxyphenyl)-8-(pyridin-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865060
6-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylphenyl)-5-oxo-1,6-naphthyridine-3-carboxamide
CID 46339843
2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
CID 82151488
methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 66507437
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
8-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865091
2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
CID 101008201

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (CID 43865025) is 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is COc1ccc(Cn2ccc3nc4ccn(-c5n[nH]c(C)n5)c(=O)c4cc3c2=O)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The InChIKey is LWKBIRXGIPSBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-13-23-22(26-25-13)28-10-8-19-17(21(28)30)11-16-18(24-19)7-9-27(20(16)29)12-14-3-5-15(31-2)6-4-14/h3-11H,12H2,1-2H3,(H,23,25,26).
What are the key properties of 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione has a molecular weight of 414.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 43865025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).