2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C29H26Cl3N5O4 — CID 167761398

IUPAC2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CCOCC1c1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1
InChIInChI=1S/C29H26Cl3N5O4/c1-16-7-8-18-26(29(40)36(27(18)38)13-17-5-3-2-4-6-17)25(16)28(39)35-9-10-41-15-24(35)22-14-37(34-33-22)23-12-20(31)19(30)11-21(23)32/h2-8,11-12,14,16,18,24-26H,9-10,13,15H2,1H3
InChIKeyHJTLRLOQUSJWNW-UHFFFAOYSA-N
MW614.92 g/mol
LogP4.75
Rot. Bonds5

About 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 167761398) has the molecular formula C29H26Cl3N5O4 and a molecular weight of 614.92 g/mol. Its IUPAC name is 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID167761398
Molecular FormulaC29H26Cl3N5O4
Molecular Weight614.92 g/mol
Exact Mass613.11
IUPAC Name2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CCOCC1c1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1
InChIInChI=1S/C29H26Cl3N5O4/c1-16-7-8-18-26(29(40)36(27(18)38)13-17-5-3-2-4-6-17)25(16)28(39)35-9-10-41-15-24(35)22-14-37(34-33-22)23-12-20(31)19(30)11-21(23)32/h2-8,11-12,14,16,18,24-26H,9-10,13,15H2,1H3
InChIKeyHJTLRLOQUSJWNW-UHFFFAOYSA-N
XLogP4.75
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 167761398) is 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CCOCC1c1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1.
What is the InChIKey of 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HJTLRLOQUSJWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl3N5O4/c1-16-7-8-18-26(29(40)36(27(18)38)13-17-5-3-2-4-6-17)25(16)28(39)35-9-10-41-15-24(35)22-14-37(34-33-22)23-12-20(31)19(30)11-21(23)32/h2-8,11-12,14,16,18,24-26H,9-10,13,15H2,1H3.
What are the key properties of 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 614.92 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-4-[3-[1-(2,4,5-trichlorophenyl)triazol-4-yl]morpholine-4-carbonyl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 167761398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).