[(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate

C38H48BrN3O4 — CID 145161312

About [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate

[(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate (PubChem CID 145161312) has the molecular formula C38H48BrN3O4 and a molecular weight of 690.72 g/mol. Its IUPAC name is [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate.

Molecular Properties

• Compound Name: [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate
• PubChem CID: 145161312
• Molecular Formula: C38H48BrN3O4
• Molecular Weight: 690.72 g/mol
• Exact Mass: 689.28
• IUPAC Name: [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate
• SMILES: C=C[C@H](C/C=C/C(C)C)C1CCC2/C(=C/C3C4=C(CC[C@H](OC(=O)CBr)C4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C
• InChI: InChI=1S/C38H48BrN3O4/c1-5-26(12-9-11-25(2)3)32-18-19-33-27(13-10-20-38(32,33)4)21-34-31-22-30(46-35(43)23-39)17-16-28(31)24-40-36(44)41(37(45)42(34)40)29-14-7-6-8-15-29/h5-9,11,14-15,21,25-26,30,32-34H,1,10,12-13,16-20,22-24H2,2-4H3/b11-9+,27-21+/t26-,30+,32?,33?,34?,38-/m1/s1
• InChIKey: FKSKTWYEHWUKMR-MIIWMGSWSA-N
• XLogP: 7.69
• TPSA: 75.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate?

The IUPAC name of [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate (CID 145161312) is [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate.

What is the SMILES notation for [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate?

The canonical SMILES for [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate is C=C[C@H](C/C=C/C(C)C)C1CCC2/C(=C/C3C4=C(CC[C@H](OC(=O)CBr)C4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C.

What is the InChIKey of [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate?

The InChIKey is FKSKTWYEHWUKMR-MIIWMGSWSA-N. The full InChI is InChI=1S/C38H48BrN3O4/c1-5-26(12-9-11-25(2)3)32-18-19-33-27(13-10-20-38(32,33)4)21-34-31-22-30(46-35(43)23-39)17-16-28(31)24-40-36(44)41(37(45)42(34)40)29-14-7-6-8-15-29/h5-9,11,14-15,21,25-26,30,32-34H,1,10,12-13,16-20,22-24H2,2-4H3/b11-9+,27-21+/t26-,30+,32?,33?,34?,38-/m1/s1.

What are the key properties of [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate?

[(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate has a molecular weight of 690.72 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-5-[(E)-[(7aR)-7a-methyl-1-[(3S,5E)-7-methylocta-1,5-dien-3-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl] 2-bromoacetate is sourced from PubChem (CID 145161312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).