N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide

C23H24N2O3 — CID 11902574

IUPACN-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C23H24N2O3/c1-14-6-9-16(10-7-14)21(26)24-17-4-3-5-18(13-17)25-22(27)19-11-8-15(2)12-20(19)23(25)28/h3-7,9-10,13,15,19-20H,8,11-12H2,1-2H3,(H,24,26)/t15-,19-,20+/m1/s1
InChIKeyHMQHUXKCAGDWOY-YSGRDPCXSA-N
MW376.46 g/mol
LogP4.17
Rot. Bonds3

About N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide

N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide (PubChem CID 11902574) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide
PubChem CID11902574
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC NameN-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C23H24N2O3/c1-14-6-9-16(10-7-14)21(26)24-17-4-3-5-18(13-17)25-22(27)19-11-8-15(2)12-20(19)23(25)28/h3-7,9-10,13,15,19-20H,8,11-12H2,1-2H3,(H,24,26)/t15-,19-,20+/m1/s1
InChIKeyHMQHUXKCAGDWOY-YSGRDPCXSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide (CID 11902574) is N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1.
What is the InChIKey of N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide?
The InChIKey is HMQHUXKCAGDWOY-YSGRDPCXSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14-6-9-16(10-7-14)21(26)24-17-4-3-5-18(13-17)25-22(27)19-11-8-15(2)12-20(19)23(25)28/h3-7,9-10,13,15,19-20H,8,11-12H2,1-2H3,(H,24,26)/t15-,19-,20+/m1/s1.
What are the key properties of N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide?
N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide has a molecular weight of 376.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 11902574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).