N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide

C31H32N2O3 — CID 98345048

IUPACN-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide
SMILESO=C1[C@@H]2[C@H](C(=O)N1NC(=O)C13CC4CC(CC(C4)C1)C3)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C31H32N2O3/c34-28-26-24(22-7-3-1-4-8-22)11-12-25(23-9-5-2-6-10-23)27(26)29(35)33(28)32-30(36)31-16-19-13-20(17-31)15-21(14-19)18-31/h1-12,19-21,24-27H,13-18H2,(H,32,36)/t19?,20?,21?,24-,25+,26-,27+,31?
InChIKeyWHGIPLIXTQXHJO-BUOPKALWSA-N
MW480.61 g/mol
LogP4.97
Rot. Bonds4

About N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide

N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide (PubChem CID 98345048) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide
PubChem CID98345048
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC NameN-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide
SMILESO=C1[C@@H]2[C@H](C(=O)N1NC(=O)C13CC4CC(CC(C4)C1)C3)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C31H32N2O3/c34-28-26-24(22-7-3-1-4-8-22)11-12-25(23-9-5-2-6-10-23)27(26)29(35)33(28)32-30(36)31-16-19-13-20(17-31)15-21(14-19)18-31/h1-12,19-21,24-27H,13-18H2,(H,32,36)/t19?,20?,21?,24-,25+,26-,27+,31?
InChIKeyWHGIPLIXTQXHJO-BUOPKALWSA-N
XLogP4.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide (CID 98345048) is N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide is O=C1[C@@H]2[C@H](C(=O)N1NC(=O)C13CC4CC(CC(C4)C1)C3)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1.
What is the InChIKey of N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide?
The InChIKey is WHGIPLIXTQXHJO-BUOPKALWSA-N. The full InChI is InChI=1S/C31H32N2O3/c34-28-26-24(22-7-3-1-4-8-22)11-12-25(23-9-5-2-6-10-23)27(26)29(35)33(28)32-30(36)31-16-19-13-20(17-31)15-21(14-19)18-31/h1-12,19-21,24-27H,13-18H2,(H,32,36)/t19?,20?,21?,24-,25+,26-,27+,31?.
What are the key properties of N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide?
N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 98345048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).