2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C35H41BrN6O3 — CID 167770073

IUPAC2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc([C@@H](C)n2cc(CN3[C@H](C)CN(C(=O)C4C(C)C=CC5C(=O)N(Cc6ccccc6)C(=O)C54)C[C@@H]3C)nn2)ccc1Br
InChIInChI=1S/C35H41BrN6O3/c1-21-11-13-29-32(35(45)41(33(29)43)18-26-9-7-6-8-10-26)31(21)34(44)39-16-23(3)40(24(4)17-39)19-28-20-42(38-37-28)25(5)27-12-14-30(36)22(2)15-27/h6-15,20-21,23-25,29,31-32H,16-19H2,1-5H3/t21?,23-,24+,25-,29?,31?,32?/m1/s1
InChIKeyRDQNGECJRQENLM-UDEUNRROSA-N
MW673.66 g/mol
LogP5.00
Rot. Bonds7

About 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 167770073) has the molecular formula C35H41BrN6O3 and a molecular weight of 673.66 g/mol. Its IUPAC name is 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID167770073
Molecular FormulaC35H41BrN6O3
Molecular Weight673.66 g/mol
Exact Mass672.24
IUPAC Name2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc([C@@H](C)n2cc(CN3[C@H](C)CN(C(=O)C4C(C)C=CC5C(=O)N(Cc6ccccc6)C(=O)C54)C[C@@H]3C)nn2)ccc1Br
InChIInChI=1S/C35H41BrN6O3/c1-21-11-13-29-32(35(45)41(33(29)43)18-26-9-7-6-8-10-26)31(21)34(44)39-16-23(3)40(24(4)17-39)19-28-20-42(38-37-28)25(5)27-12-14-30(36)22(2)15-27/h6-15,20-21,23-25,29,31-32H,16-19H2,1-5H3/t21?,23-,24+,25-,29?,31?,32?/m1/s1
InChIKeyRDQNGECJRQENLM-UDEUNRROSA-N
XLogP5.00
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 167770073) is 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is Cc1cc([C@@H](C)n2cc(CN3[C@H](C)CN(C(=O)C4C(C)C=CC5C(=O)N(Cc6ccccc6)C(=O)C54)C[C@@H]3C)nn2)ccc1Br.
What is the InChIKey of 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RDQNGECJRQENLM-UDEUNRROSA-N. The full InChI is InChI=1S/C35H41BrN6O3/c1-21-11-13-29-32(35(45)41(33(29)43)18-26-9-7-6-8-10-26)31(21)34(44)39-16-23(3)40(24(4)17-39)19-28-20-42(38-37-28)25(5)27-12-14-30(36)22(2)15-27/h6-15,20-21,23-25,29,31-32H,16-19H2,1-5H3/t21?,23-,24+,25-,29?,31?,32?/m1/s1.
What are the key properties of 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 673.66 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(3S,5R)-4-[[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 167770073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).