N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide

C32H32N2O4 — CID 3617336

IUPACN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1cccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C32H32N2O4/c1-38-25-8-4-7-24(16-25)33(31(37)32-17-20-13-21(18-32)15-22(14-20)19-32)11-12-34-29(35)26-9-2-5-23-6-3-10-27(28(23)26)30(34)36/h2-10,16,20-22H,11-15,17-19H2,1H3
InChIKeyXCHVHXXNKJEUCO-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.69
Rot. Bonds6

About N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide (PubChem CID 3617336) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide
PubChem CID3617336
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC NameN-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1cccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C32H32N2O4/c1-38-25-8-4-7-24(16-25)33(31(37)32-17-20-13-21(18-32)15-22(14-20)19-32)11-12-34-29(35)26-9-2-5-23-6-3-10-27(28(23)26)30(34)36/h2-10,16,20-22H,11-15,17-19H2,1H3
InChIKeyXCHVHXXNKJEUCO-UHFFFAOYSA-N
XLogP5.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 4003371
3-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(3-methoxyphenyl)benzamide
CID 2342210
N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide
CID 5114854
2-[2-(3-methoxy-N-methylanilino)ethyl]isoindole-1,3-dione
CID 131850985
2-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2906411
3-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)-N-methylpropanamide
CID 100772639
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide
CID 5126405
N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide
CID 3918544
N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide
CID 7791643
4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide
CID 3617340
N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide
CID 5234030
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-methoxybenzamide
CID 2582016

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide (CID 3617336) is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide is COc1cccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide?
The InChIKey is XCHVHXXNKJEUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-38-25-8-4-7-24(16-25)33(31(37)32-17-20-13-21(18-32)15-22(14-20)19-32)11-12-34-29(35)26-9-2-5-23-6-3-10-27(28(23)26)30(34)36/h2-10,16,20-22H,11-15,17-19H2,1H3.
What are the key properties of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide?
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 3617336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).