1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione

C28H34N4O6 — CID 155528568

IUPAC1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)C4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C28H34N4O6/c1-17-14-24(33)31(27(17)35)16-25(34)30-12-10-19(11-13-30)32-28(36)21-7-5-4-6-20(21)26(29-32)18-8-9-22(37-2)23(15-18)38-3/h4-5,8-9,15,17,19-21H,6-7,10-14,16H2,1-3H3/t17?,20-,21+/m0/s1
InChIKeyVKKBQXCHEXHWOL-GLTUQPQBSA-N
MW522.60 g/mol
LogP2.22
Rot. Bonds6

About 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione

1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 155528568) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID155528568
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)C4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C28H34N4O6/c1-17-14-24(33)31(27(17)35)16-25(34)30-12-10-19(11-13-30)32-28(36)21-7-5-4-6-20(21)26(29-32)18-8-9-22(37-2)23(15-18)38-3/h4-5,8-9,15,17,19-21H,6-7,10-14,16H2,1-3H3/t17?,20-,21+/m0/s1
InChIKeyVKKBQXCHEXHWOL-GLTUQPQBSA-N
XLogP2.22
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.22
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 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione (CID 155528568) is 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione is COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)C4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is VKKBQXCHEXHWOL-GLTUQPQBSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-17-14-24(33)31(27(17)35)16-25(34)30-12-10-19(11-13-30)32-28(36)21-7-5-4-6-20(21)26(29-32)18-8-9-22(37-2)23(15-18)38-3/h4-5,8-9,15,17,19-21H,6-7,10-14,16H2,1-3H3/t17?,20-,21+/m0/s1.
What are the key properties of 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 522.60 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 155528568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).