N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide

C24H22N2O5 — CID 11897286

IUPACN-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccccc4C)C(=O)[C@H]23)cc1
InChIInChI=1S/C24H22N2O5/c1-14-5-3-4-6-17(14)26-22(28)19-18-11-12-24(31-18,20(19)23(26)29)13-25-21(27)15-7-9-16(30-2)10-8-15/h3-12,18-20H,13H2,1-2H3,(H,25,27)/t18-,19+,20+,24-/m1/s1
InChIKeySULVGPFUVHLPQU-KCOOYEKVSA-N
MW418.45 g/mol
LogP2.25
Rot. Bonds5

About N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide

N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide (PubChem CID 11897286) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide
PubChem CID11897286
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC NameN-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccccc4C)C(=O)[C@H]23)cc1
InChIInChI=1S/C24H22N2O5/c1-14-5-3-4-6-17(14)26-22(28)19-18-11-12-24(31-18,20(19)23(26)29)13-25-21(27)15-7-9-16(30-2)10-8-15/h3-12,18-20H,13H2,1-2H3,(H,25,27)/t18-,19+,20+,24-/m1/s1
InChIKeySULVGPFUVHLPQU-KCOOYEKVSA-N
XLogP2.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide (CID 11897286) is N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccccc4C)C(=O)[C@H]23)cc1.
What is the InChIKey of N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide?
The InChIKey is SULVGPFUVHLPQU-KCOOYEKVSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14-5-3-4-6-17(14)26-22(28)19-18-11-12-24(31-18,20(19)23(26)29)13-25-21(27)15-7-9-16(30-2)10-8-15/h3-12,18-20H,13H2,1-2H3,(H,25,27)/t18-,19+,20+,24-/m1/s1.
What are the key properties of N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide?
N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide has a molecular weight of 418.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4S,7R,7aR)-2-(2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 11897286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).