2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide

C33H29N5O3 — CID 89454732

IUPAC2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide
SMILESCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)C(C)(C)c5cccc(O)c5O)cc4)nc3ccn12
InChIInChI=1S/C33H29N5O3/c1-20-36-37-31-25-18-24(22-8-5-4-6-9-22)29(35-27(25)16-17-38(20)31)23-14-12-21(13-15-23)19-34-32(41)33(2,3)26-10-7-11-28(39)30(26)40/h4-18,39-40H,19H2,1-3H3,(H,34,41)
InChIKeyDFBJBJFWNFPYEN-UHFFFAOYSA-N
MW543.63 g/mol
LogP5.93
Rot. Bonds6

About 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide

2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide (PubChem CID 89454732) has the molecular formula C33H29N5O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide
PubChem CID89454732
Molecular FormulaC33H29N5O3
Molecular Weight543.63 g/mol
Exact Mass543.23
IUPAC Name2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide
SMILESCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)C(C)(C)c5cccc(O)c5O)cc4)nc3ccn12
InChIInChI=1S/C33H29N5O3/c1-20-36-37-31-25-18-24(22-8-5-4-6-9-22)29(35-27(25)16-17-38(20)31)23-14-12-21(13-15-23)19-34-32(41)33(2,3)26-10-7-11-28(39)30(26)40/h4-18,39-40H,19H2,1-3H3,(H,34,41)
InChIKeyDFBJBJFWNFPYEN-UHFFFAOYSA-N
XLogP5.93
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide?
The IUPAC name of 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide (CID 89454732) is 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide is Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)C(C)(C)c5cccc(O)c5O)cc4)nc3ccn12.
What is the InChIKey of 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide?
The InChIKey is DFBJBJFWNFPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3/c1-20-36-37-31-25-18-24(22-8-5-4-6-9-22)29(35-27(25)16-17-38(20)31)23-14-12-21(13-15-23)19-34-32(41)33(2,3)26-10-7-11-28(39)30(26)40/h4-18,39-40H,19H2,1-3H3,(H,34,41).
What are the key properties of 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide?
2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide has a molecular weight of 543.63 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 89454732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).