4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione

C34H43N3O5 — CID 133111057

About 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione

4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione (PubChem CID 133111057) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione
• PubChem CID: 133111057
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione
• SMILES: COC(C)(C)CN1C(=O)c2cccc(N3CCCC(C(=O)N4CC[C@](O)(c5ccccc5)[C@@H]5CCCC[C@@H]54)C3)c2C1=O
• InChI: InChI=1S/C34H43N3O5/c1-33(2,42-3)22-37-31(39)25-14-9-17-28(29(25)32(37)40)35-19-10-11-23(21-35)30(38)36-20-18-34(41,24-12-5-4-6-13-24)26-15-7-8-16-27(26)36/h4-6,9,12-14,17,23,26-27,41H,7-8,10-11,15-16,18-22H2,1-3H3/t23?,26-,27+,34+/m1/s1
• InChIKey: KXXHBFLBZCYGNB-FGANIGRLSA-N
• XLogP: 4.60
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione (CID 133111057) is 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione is COC(C)(C)CN1C(=O)c2cccc(N3CCCC(C(=O)N4CC[C@](O)(c5ccccc5)[C@@H]5CCCC[C@@H]54)C3)c2C1=O.

What is the InChIKey of 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione?

The InChIKey is KXXHBFLBZCYGNB-FGANIGRLSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-33(2,42-3)22-37-31(39)25-14-9-17-28(29(25)32(37)40)35-19-10-11-23(21-35)30(38)36-20-18-34(41,24-12-5-4-6-13-24)26-15-7-8-16-27(26)36/h4-6,9,12-14,17,23,26-27,41H,7-8,10-11,15-16,18-22H2,1-3H3/t23?,26-,27+,34+/m1/s1.

What are the key properties of 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione?

4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione has a molecular weight of 573.73 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 133111057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).