1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione

C30H40N4O6 — CID 155515677

IUPAC1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)(C)CC4=O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C30H40N4O6/c1-30(2)16-25(35)33(26(36)17-30)18-27(37)32-13-11-20(12-14-32)34-29(38)22-8-6-5-7-21(22)28(31-34)19-9-10-23(39-3)24(15-19)40-4/h9-10,15,20-22H,5-8,11-14,16-18H2,1-4H3/t21-,22+/m0/s1
InChIKeyNKSAGCMERZDMGS-FCHUYYIVSA-N
MW552.67 g/mol
LogP3.22
Rot. Bonds6

About 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione

1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione (PubChem CID 155515677) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
PubChem CID155515677
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Name1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)(C)CC4=O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C30H40N4O6/c1-30(2)16-25(35)33(26(36)17-30)18-27(37)32-13-11-20(12-14-32)34-29(38)22-8-6-5-7-21(22)28(31-34)19-9-10-23(39-3)24(15-19)40-4/h9-10,15,20-22H,5-8,11-14,16-18H2,1-4H3/t21-,22+/m0/s1
InChIKeyNKSAGCMERZDMGS-FCHUYYIVSA-N
XLogP3.22
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione?
The IUPAC name of 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione (CID 155515677) is 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione?
The canonical SMILES for 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione is COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)(C)CC4=O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.
What is the InChIKey of 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione?
The InChIKey is NKSAGCMERZDMGS-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-30(2)16-25(35)33(26(36)17-30)18-27(37)32-13-11-20(12-14-32)34-29(38)22-8-6-5-7-21(22)28(31-34)19-9-10-23(39-3)24(15-19)40-4/h9-10,15,20-22H,5-8,11-14,16-18H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of 1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione?
1-[2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione has a molecular weight of 552.67 g/mol, XLogP of 3.22, 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,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione is sourced from PubChem (CID 155515677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).