5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione

C31H26N6O3 — CID 154932006

IUPAC5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=c1[nH]c(=O)c(=Cc2ccc3cc(N(C)Cc4cc(C)cc(-n5nc6ccccc6n5)c4O)ccc3c2)c(=O)[nH]1
InChIInChI=1S/C31H26N6O3/c1-18-12-23(29(38)28(13-18)37-34-26-6-4-5-7-27(26)35-37)17-36(3)24-11-10-21-14-20(8-9-22(21)16-24)15-25-30(39)32-19(2)33-31(25)40/h4-16,38H,2,17H2,1,3H3,(H,32,39)(H,33,40)
InChIKeyBHIRSPKIAQFTGI-UHFFFAOYSA-N
MW530.59 g/mol
LogP2.84
Rot. Bonds5

About 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione

5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione (PubChem CID 154932006) has the molecular formula C31H26N6O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
PubChem CID154932006
Molecular FormulaC31H26N6O3
Molecular Weight530.59 g/mol
Exact Mass530.21
IUPAC Name5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=c1[nH]c(=O)c(=Cc2ccc3cc(N(C)Cc4cc(C)cc(-n5nc6ccccc6n5)c4O)ccc3c2)c(=O)[nH]1
InChIInChI=1S/C31H26N6O3/c1-18-12-23(29(38)28(13-18)37-34-26-6-4-5-7-27(26)35-37)17-36(3)24-11-10-21-14-20(8-9-22(21)16-24)15-25-30(39)32-19(2)33-31(25)40/h4-16,38H,2,17H2,1,3H3,(H,32,39)(H,33,40)
InChIKeyBHIRSPKIAQFTGI-UHFFFAOYSA-N
XLogP2.84
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione (CID 154932006) is 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione is C=c1[nH]c(=O)c(=Cc2ccc3cc(N(C)Cc4cc(C)cc(-n5nc6ccccc6n5)c4O)ccc3c2)c(=O)[nH]1.
What is the InChIKey of 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The InChIKey is BHIRSPKIAQFTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O3/c1-18-12-23(29(38)28(13-18)37-34-26-6-4-5-7-27(26)35-37)17-36(3)24-11-10-21-14-20(8-9-22(21)16-24)15-25-30(39)32-19(2)33-31(25)40/h4-16,38H,2,17H2,1,3H3,(H,32,39)(H,33,40).
What are the key properties of 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione has a molecular weight of 530.59 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 154932006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).