4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide

C27H21N3O6 — CID 127253269

IUPAC4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide
SMILESCOc1ccc2c3c(n(CC(=O)Nc4ccc(C(N)=O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C27H21N3O6/c1-35-19-12-11-18-21-23(16-5-3-4-6-17(16)24(21)32)30(27(34)22(18)25(19)36-2)13-20(31)29-15-9-7-14(8-10-15)26(28)33/h3-12H,13H2,1-2H3,(H2,28,33)(H,29,31)
InChIKeyCIHYTDDFHVYNAY-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.97
Rot. Bonds6

About 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide

4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide (PubChem CID 127253269) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide
PubChem CID127253269
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Name4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide
SMILESCOc1ccc2c3c(n(CC(=O)Nc4ccc(C(N)=O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C27H21N3O6/c1-35-19-12-11-18-21-23(16-5-3-4-6-17(16)24(21)32)30(27(34)22(18)25(19)36-2)13-20(31)29-15-9-7-14(8-10-15)26(28)33/h3-12H,13H2,1-2H3,(H2,28,33)(H,29,31)
InChIKeyCIHYTDDFHVYNAY-UHFFFAOYSA-N
XLogP2.97
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127253763
4-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]benzamide
CID 17463761
6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 125429610
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596085
4-[[2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 26841341
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
4-[[2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzamide
CID 99987333
[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4148132
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55575508
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 38085602
4-[[2-(4-methoxy-2,3-dimethylphenyl)acetyl]amino]benzamide
CID 110769674
methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate
CID 71546518

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide?
The IUPAC name of 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide (CID 127253269) is 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide is COc1ccc2c3c(n(CC(=O)Nc4ccc(C(N)=O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O.
What is the InChIKey of 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide?
The InChIKey is CIHYTDDFHVYNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-35-19-12-11-18-21-23(16-5-3-4-6-17(16)24(21)32)30(27(34)22(18)25(19)36-2)13-20(31)29-15-9-7-14(8-10-15)26(28)33/h3-12H,13H2,1-2H3,(H2,28,33)(H,29,31).
What are the key properties of 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide?
4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide has a molecular weight of 483.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide is sourced from PubChem (CID 127253269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).