N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide

C24H20Cl2N2O4 — CID 92543088

IUPACN-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C24H20Cl2N2O4/c1-14-6-5-9-17-21(14)24(32)28(23(17)31)27(13-20(29)15-7-3-2-4-8-15)22(30)16-10-11-18(25)19(26)12-16/h2-8,10-12,14,17,21H,9,13H2,1H3/t14-,17-,21-/m1/s1
InChIKeyNCHVITJWMLTAOS-SOIKWTOOSA-N
MW471.34 g/mol
LogP4.43
Rot. Bonds5

About N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide

N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide (PubChem CID 92543088) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide.

Molecular Properties

Compound NameN-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide
PubChem CID92543088
Molecular FormulaC24H20Cl2N2O4
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC NameN-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C24H20Cl2N2O4/c1-14-6-5-9-17-21(14)24(32)28(23(17)31)27(13-20(29)15-7-3-2-4-8-15)22(30)16-10-11-18(25)19(26)12-16/h2-8,10-12,14,17,21H,9,13H2,1H3/t14-,17-,21-/m1/s1
InChIKeyNCHVITJWMLTAOS-SOIKWTOOSA-N
XLogP4.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
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,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide?
The IUPAC name of N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide (CID 92543088) is N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide.
What is the SMILES notation for N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide?
The canonical SMILES for N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide is C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12.
What is the InChIKey of N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide?
The InChIKey is NCHVITJWMLTAOS-SOIKWTOOSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c1-14-6-5-9-17-21(14)24(32)28(23(17)31)27(13-20(29)15-7-3-2-4-8-15)22(30)16-10-11-18(25)19(26)12-16/h2-8,10-12,14,17,21H,9,13H2,1H3/t14-,17-,21-/m1/s1.
What are the key properties of N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide?
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide has a molecular weight of 471.34 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide is sourced from PubChem (CID 92543088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).