N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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

C42H52Cl3N3O5 — CID 4294492

About N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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

N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 4294492) has the molecular formula C42H52Cl3N3O5 and a molecular weight of 785.25 g/mol. Its IUPAC name is N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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: N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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: 4294492
• Molecular Formula: C42H52Cl3N3O5
• Molecular Weight: 785.25 g/mol
• Exact Mass: 783.30
• IUPAC Name: N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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: CC1C(CN2C(C(=O)NC(C)(C)C)CCC3CCCCC32)OC(c2cccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C42H52Cl3N3O5/c1-26-36(24-48-34-14-6-5-10-29(34)19-20-35(48)38(50)47-41(2,3)4)52-39(53-37(26)30-17-15-27(25-49)16-18-30)33-13-8-12-32(22-33)31-11-7-9-28(21-31)23-46-40(51)42(43,44)45/h7-9,11-13,15-18,21-22,26,29,34-37,39,49H,5-6,10,14,19-20,23-25H2,1-4H3,(H,46,51)(H,47,50)
• InChIKey: QMJOSTXWIYMDPB-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.25
LogP ≤ 5	8.56
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 N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 4294492) is N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 CC1C(CN2C(C(=O)NC(C)(C)C)CCC3CCCCC32)OC(c2cccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 QMJOSTXWIYMDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52Cl3N3O5/c1-26-36(24-48-34-14-6-5-10-29(34)19-20-35(48)38(50)47-41(2,3)4)52-39(53-37(26)30-17-15-27(25-49)16-18-30)33-13-8-12-32(22-33)31-11-7-9-28(21-31)23-46-40(51)42(43,44)45/h7-9,11-13,15-18,21-22,26,29,34-37,39,49H,5-6,10,14,19-20,23-25H2,1-4H3,(H,46,51)(H,47,50).

What are the key properties of N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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?

N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 785.25 g/mol, XLogP of 8.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-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 4294492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).