10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione

C71H98N6O6 — CID 158362929

About 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione

10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione (PubChem CID 158362929) has the molecular formula C71H98N6O6 and a molecular weight of 1131.60 g/mol. Its IUPAC name is 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione.

Molecular Properties

• Compound Name: 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione
• PubChem CID: 158362929
• Molecular Formula: C71H98N6O6
• Molecular Weight: 1131.60 g/mol
• Exact Mass: 1130.75
• IUPAC Name: 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione
• SMILES: CC(C)CCC[C@@H](C)C1CCC2/C(=C/C3C4=C(CC(O)CC4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C.CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2/C(=C/C3C4=C(CC(O)CC4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C
• InChI: InChI=1S/C36H49N3O3.C35H49N3O3/c1-23(2)24(3)13-14-25(4)31-17-18-32-26(10-9-19-36(31,32)5)21-33-30-16-15-29(40)20-27(30)22-37-34(41)38(35(42)39(33)37)28-11-7-6-8-12-28;1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)21-32-29-16-15-28(39)20-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h6-8,11-14,21,23-25,29,31-33,40H,9-10,15-20,22H2,1-5H3;5-7,13-14,21,23-24,28,30-32,39H,8-12,15-20,22H2,1-4H3/b14-13+,26-21+;25-21+/t24-,25+,29?,31?,32?,33?,36+;24-,28?,30?,31?,32?,35-/m01/s1
• InChIKey: GTRMEWFUFMNLCN-NCXPJEEPSA-N
• XLogP: 13.63
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.60
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione?

The IUPAC name of 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione (CID 158362929) is 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione.

What is the SMILES notation for 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione?

The canonical SMILES for 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione is CC(C)CCC[C@@H](C)C1CCC2/C(=C/C3C4=C(CC(O)CC4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C.CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2/C(=C/C3C4=C(CC(O)CC4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C.

What is the InChIKey of 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione?

The InChIKey is GTRMEWFUFMNLCN-NCXPJEEPSA-N. The full InChI is InChI=1S/C36H49N3O3.C35H49N3O3/c1-23(2)24(3)13-14-25(4)31-17-18-32-26(10-9-19-36(31,32)5)21-33-30-16-15-29(40)20-27(30)22-37-34(41)38(35(42)39(33)37)28-11-7-6-8-12-28;1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)21-32-29-16-15-28(39)20-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h6-8,11-14,21,23-25,29,31-33,40H,9-10,15-20,22H2,1-5H3;5-7,13-14,21,23-24,28,30-32,39H,8-12,15-20,22H2,1-4H3/b14-13+,26-21+;25-21+/t24-,25+,29?,31?,32?,33?,36+;24-,28?,30?,31?,32?,35-/m01/s1.

What are the key properties of 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione?

10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione has a molecular weight of 1131.60 g/mol, XLogP of 13.63, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione is sourced from PubChem (CID 158362929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).