3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide

C40H28N4O6 — CID 59572176

IUPAC3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(C)cc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N(C)C)cc7)cc6)c(=O)c5cc4c3=O)c2)c1
InChIInChI=1S/C40H28N4O6/c1-5-24-7-6-8-26(19-24)41-36(45)25-17-23(2)18-29(20-25)44-39(48)34-21-32-33(22-35(34)40(44)49)38(47)43(37(32)46)28-11-15-31(16-12-28)50-30-13-9-27(10-14-30)42(3)4/h1,6-22H,2-4H3,(H,41,45)
InChIKeyNCXNDVMWATVBGH-UHFFFAOYSA-N
MW660.69 g/mol
LogP5.29
Rot. Bonds7

About 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide

3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide (PubChem CID 59572176) has the molecular formula C40H28N4O6 and a molecular weight of 660.69 g/mol. Its IUPAC name is 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide
PubChem CID59572176
Molecular FormulaC40H28N4O6
Molecular Weight660.69 g/mol
Exact Mass660.20
IUPAC Name3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(C)cc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N(C)C)cc7)cc6)c(=O)c5cc4c3=O)c2)c1
InChIInChI=1S/C40H28N4O6/c1-5-24-7-6-8-26(19-24)41-36(45)25-17-23(2)18-29(20-25)44-39(48)34-21-32-33(22-35(34)40(44)49)38(47)43(37(32)46)28-11-15-31(16-12-28)50-30-13-9-27(10-14-30)42(3)4/h1,6-22H,2-4H3,(H,41,45)
InChIKeyNCXNDVMWATVBGH-UHFFFAOYSA-N
XLogP5.29
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide with MolForge

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Related Compounds

1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
CID 24676247
N-[4-(dimethylamino)phenyl]-3,5-dimethylbenzamide
CID 918563
4-(dimethylamino)-N-(3-hydroxyphenyl)benzamide
CID 28739881
2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 143437368
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
N-(3-methylphenyl)-4-[4-[(3-methylphenyl)carbamoyl]phenoxy]benzamide
CID 3539312
3-(dimethylsulfamoyl)-N-(3-ethynylphenyl)-4,5-dimethylbenzamide
CID 51337793
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
N-(3-methylphenyl)-4-phenoxybenzamide
CID 7946520
1-N-[4-(dimethylamino)phenyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050069

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide?
The IUPAC name of 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide (CID 59572176) is 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide.
What is the SMILES notation for 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide?
The canonical SMILES for 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide is C#Cc1cccc(NC(=O)c2cc(C)cc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N(C)C)cc7)cc6)c(=O)c5cc4c3=O)c2)c1.
What is the InChIKey of 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide?
The InChIKey is NCXNDVMWATVBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O6/c1-5-24-7-6-8-26(19-24)41-36(45)25-17-23(2)18-29(20-25)44-39(48)34-21-32-33(22-35(34)40(44)49)38(47)43(37(32)46)28-11-15-31(16-12-28)50-30-13-9-27(10-14-30)42(3)4/h1,6-22H,2-4H3,(H,41,45).
What are the key properties of 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide?
3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide has a molecular weight of 660.69 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[4-(dimethylamino)phenoxy]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-N-(3-ethynylphenyl)-5-methylbenzamide is sourced from PubChem (CID 59572176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).