(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C41H50Cl3N3O5 — CID 6703766

About (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6703766) has the molecular formula C41H50Cl3N3O5 and a molecular weight of 771.23 g/mol. Its IUPAC name is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6703766
• Molecular Formula: C41H50Cl3N3O5
• Molecular Weight: 771.23 g/mol
• Exact Mass: 769.28
• IUPAC Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)c2)O1
• InChI: InChI=1S/C41H50Cl3N3O5/c1-40(2,3)46-37(49)35-19-18-28-9-4-5-13-34(28)47(35)24-33-22-36(29-16-14-26(25-48)15-17-29)52-38(51-33)32-12-7-11-31(21-32)30-10-6-8-27(20-30)23-45-39(50)41(42,43)44/h6-8,10-12,14-17,20-21,28,33-36,38,48H,4-5,9,13,18-19,22-25H2,1-3H3,(H,45,50)(H,46,49)/t28-,33-,34-,35-,36+,38+/m1/s1
• InChIKey: HZRBYSXXUCVLMM-OKWKEJMKSA-N
• XLogP: 8.32
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.23
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6703766) is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

What is the SMILES notation for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The canonical SMILES for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)c2)O1.

What is the InChIKey of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The InChIKey is HZRBYSXXUCVLMM-OKWKEJMKSA-N. The full InChI is InChI=1S/C41H50Cl3N3O5/c1-40(2,3)46-37(49)35-19-18-28-9-4-5-13-34(28)47(35)24-33-22-36(29-16-14-26(25-48)15-17-29)52-38(51-33)32-12-7-11-31(21-32)30-10-6-8-27(20-30)23-45-39(50)41(42,43)44/h6-8,10-12,14-17,20-21,28,33-36,38,48H,4-5,9,13,18-19,22-25H2,1-3H3,(H,45,50)(H,46,49)/t28-,33-,34-,35-,36+,38+/m1/s1.

What are the key properties of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 771.23 g/mol, XLogP of 8.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 6703766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).