N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide

C28H24N2O4 — CID 124836631

IUPACN-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)c1
InChIInChI=1S/C28H24N2O4/c1-34-21-14-8-13-20(17-21)26(31)29-30-27(32)24-22(18-9-4-2-5-10-18)15-16-23(25(24)28(30)33)19-11-6-3-7-12-19/h2-17,22-25H,1H3,(H,29,31)/t22-,23-,24+,25+/m0/s1
InChIKeyAVWAARJGOXGXKN-CXSMSNRLSA-N
MW452.51 g/mol
LogP4.08
Rot. Bonds5

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

N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide (PubChem CID 124836631) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide
PubChem CID124836631
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC NameN-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)c1
InChIInChI=1S/C28H24N2O4/c1-34-21-14-8-13-20(17-21)26(31)29-30-27(32)24-22(18-9-4-2-5-10-18)15-16-23(25(24)28(30)33)19-11-6-3-7-12-19/h2-17,22-25H,1H3,(H,29,31)/t22-,23-,24+,25+/m0/s1
InChIKeyAVWAARJGOXGXKN-CXSMSNRLSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide (CID 124836631) is N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)c1.
What is the InChIKey of N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide?
The InChIKey is AVWAARJGOXGXKN-CXSMSNRLSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-34-21-14-8-13-20(17-21)26(31)29-30-27(32)24-22(18-9-4-2-5-10-18)15-16-23(25(24)28(30)33)19-11-6-3-7-12-19/h2-17,22-25H,1H3,(H,29,31)/t22-,23-,24+,25+/m0/s1.
What are the key properties of N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide?
N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide has a molecular weight of 452.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 124836631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).