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

C20H21N7O3 — CID 43865002

IUPAC2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-(2-morpholin-4-ylethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESCc1nc(-n2ccc3nc4ccn(CCN5CCOCC5)c(=O)c4cc3c2=O)n[nH]1
InChIInChI=1S/C20H21N7O3/c1-13-21-20(24-23-13)27-5-3-17-15(19(27)29)12-14-16(22-17)2-4-26(18(14)28)7-6-25-8-10-30-11-9-25/h2-5,12H,6-11H2,1H3,(H,21,23,24)
InChIKeyTUTBHAMAOWUPOK-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.46
Rot. Bonds4

About 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

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 (PubChem CID 43865002) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-(2-morpholin-4-ylethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID43865002
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-(2-morpholin-4-ylethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESCc1nc(-n2ccc3nc4ccn(CCN5CCOCC5)c(=O)c4cc3c2=O)n[nH]1
InChIInChI=1S/C20H21N7O3/c1-13-21-20(24-23-13)27-5-3-17-15(19(27)29)12-14-16(22-17)2-4-26(18(14)28)7-6-25-8-10-30-11-9-25/h2-5,12H,6-11H2,1H3,(H,21,23,24)
InChIKeyTUTBHAMAOWUPOK-UHFFFAOYSA-N
XLogP0.46
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-n2ccc3nc4ccn(CCN5CCOCC5)c(=O)c4cc3c2=O)n[nH]1.
What is the InChIKey of 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?
The InChIKey is TUTBHAMAOWUPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-13-21-20(24-23-13)27-5-3-17-15(19(27)29)12-14-16(22-17)2-4-26(18(14)28)7-6-25-8-10-30-11-9-25/h2-5,12H,6-11H2,1H3,(H,21,23,24).
What are the key properties of 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?
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 has a molecular weight of 407.43 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43865002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).