N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid

C28H38B2N6O3 — CID 71078642

IUPACN-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid
SMILESCB(O)N=C(NCCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(C)c(C)cc1CC2)NB(C)O
InChIInChI=1S/C28H38B2N6O3/c1-17-12-20(4)26(21(5)13-17)32-25-16-24-23-15-19(3)18(2)14-22(23)8-10-35(24)28(37)36(25)11-9-31-27(33-29(6)38)34-30(7)39/h12-16,38-39H,8-11H2,1-7H3,(H2,31,33,34)/b32-25+
InChIKeyWXPIHWBOVINTAB-WGPBWIAQSA-N
MW528.28 g/mol
LogP2.40
Rot. Bonds6

About N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid

N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid (PubChem CID 71078642) has the molecular formula C28H38B2N6O3 and a molecular weight of 528.28 g/mol. Its IUPAC name is N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid.

Molecular Properties

Compound NameN-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid
PubChem CID71078642
Molecular FormulaC28H38B2N6O3
Molecular Weight528.28 g/mol
Exact Mass528.32
IUPAC NameN-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid
SMILESCB(O)N=C(NCCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(C)c(C)cc1CC2)NB(C)O
InChIInChI=1S/C28H38B2N6O3/c1-17-12-20(4)26(21(5)13-17)32-25-16-24-23-15-19(3)18(2)14-22(23)8-10-35(24)28(37)36(25)11-9-31-27(33-29(6)38)34-30(7)39/h12-16,38-39H,8-11H2,1-7H3,(H2,31,33,34)/b32-25+
InChIKeyWXPIHWBOVINTAB-WGPBWIAQSA-N
XLogP2.40
TPSA116.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.28
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid?
The IUPAC name of N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid (CID 71078642) is N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid.
What is the SMILES notation for N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid?
The canonical SMILES for N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid is CB(O)N=C(NCCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(C)c(C)cc1CC2)NB(C)O.
What is the InChIKey of N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid?
The InChIKey is WXPIHWBOVINTAB-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H38B2N6O3/c1-17-12-20(4)26(21(5)13-17)32-25-16-24-23-15-19(3)18(2)14-22(23)8-10-35(24)28(37)36(25)11-9-31-27(33-29(6)38)34-30(7)39/h12-16,38-39H,8-11H2,1-7H3,(H2,31,33,34)/b32-25+.
What are the key properties of N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid?
N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid has a molecular weight of 528.28 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylamino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid is sourced from PubChem (CID 71078642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).