3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one

C23H25N7O — CID 166088870

IUPAC3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(c4ccc(-n5cnnc5)cc4)CC3)cc2[nH]c1=O
InChIInChI=1S/C23H25N7O/c1-2-18-12-21-22(27-23(18)31)11-17(13-24-21)14-28-7-9-29(10-8-28)19-3-5-20(6-4-19)30-15-25-26-16-30/h3-6,11-13,15-16H,2,7-10,14H2,1H3,(H,27,31)
InChIKeyMGEQYNSCHXQCCB-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.39
Rot. Bonds5

About 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one

3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one (PubChem CID 166088870) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
PubChem CID166088870
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(c4ccc(-n5cnnc5)cc4)CC3)cc2[nH]c1=O
InChIInChI=1S/C23H25N7O/c1-2-18-12-21-22(27-23(18)31)11-17(13-24-21)14-28-7-9-29(10-8-28)19-3-5-20(6-4-19)30-15-25-26-16-30/h3-6,11-13,15-16H,2,7-10,14H2,1H3,(H,27,31)
InChIKeyMGEQYNSCHXQCCB-UHFFFAOYSA-N
XLogP2.39
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one?
The IUPAC name of 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one (CID 166088870) is 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one is CCc1cc2ncc(CN3CCN(c4ccc(-n5cnnc5)cc4)CC3)cc2[nH]c1=O.
What is the InChIKey of 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one?
The InChIKey is MGEQYNSCHXQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-2-18-12-21-22(27-23(18)31)11-17(13-24-21)14-28-7-9-29(10-8-28)19-3-5-20(6-4-19)30-15-25-26-16-30/h3-6,11-13,15-16H,2,7-10,14H2,1H3,(H,27,31).
What are the key properties of 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one?
3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one has a molecular weight of 415.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[[4-[4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 166088870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).