N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide

C30H33N3O4 — CID 23944629

IUPACN-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide
SMILESCC(c1ccccc1)N(C(=O)C12CC3CC(CC(C3)C1)C2)C1CC(=O)N(c2ccc(C(N)=O)cc2)C1=O
InChIInChI=1S/C30H33N3O4/c1-18(22-5-3-2-4-6-22)32(29(37)30-15-19-11-20(16-30)13-21(12-19)17-30)25-14-26(34)33(28(25)36)24-9-7-23(8-10-24)27(31)35/h2-10,18-21,25H,11-17H2,1H3,(H2,31,35)
InChIKeyKGDWFVVJKUVPFU-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.22
Rot. Bonds6

About N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide

N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide (PubChem CID 23944629) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide
PubChem CID23944629
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC NameN-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide
SMILESCC(c1ccccc1)N(C(=O)C12CC3CC(CC(C3)C1)C2)C1CC(=O)N(c2ccc(C(N)=O)cc2)C1=O
InChIInChI=1S/C30H33N3O4/c1-18(22-5-3-2-4-6-22)32(29(37)30-15-19-11-20(16-30)13-21(12-19)17-30)25-14-26(34)33(28(25)36)24-9-7-23(8-10-24)27(31)35/h2-10,18-21,25H,11-17H2,1H3,(H2,31,35)
InChIKeyKGDWFVVJKUVPFU-UHFFFAOYSA-N
XLogP4.22
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide?
The IUPAC name of N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide (CID 23944629) is N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide?
The canonical SMILES for N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide is CC(c1ccccc1)N(C(=O)C12CC3CC(CC(C3)C1)C2)C1CC(=O)N(c2ccc(C(N)=O)cc2)C1=O.
What is the InChIKey of N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide?
The InChIKey is KGDWFVVJKUVPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-18(22-5-3-2-4-6-22)32(29(37)30-15-19-11-20(16-30)13-21(12-19)17-30)25-14-26(34)33(28(25)36)24-9-7-23(8-10-24)27(31)35/h2-10,18-21,25H,11-17H2,1H3,(H2,31,35).
What are the key properties of N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide?
N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide is sourced from PubChem (CID 23944629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).