(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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 6692739

About (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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 6692739) has the molecular formula C42H52Cl3N3O5 and a molecular weight of 785.25 g/mol. Its IUPAC name is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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: 6692739
• Molecular Formula: C42H52Cl3N3O5
• Molecular Weight: 785.25 g/mol
• Exact Mass: 783.30
• IUPAC Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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: C[C@@H]1[C@H](CN2[C@@H](C(=O)NC(C)(C)C)CC[C@H]3CCCC[C@H]32)O[C@H](c2ccc(-c3ccccc3CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C42H52Cl3N3O5/c1-26-36(24-48-34-12-8-6-9-29(34)21-22-35(48)38(50)47-41(2,3)4)52-39(53-37(26)30-15-13-27(25-49)14-16-30)31-19-17-28(18-20-31)33-11-7-5-10-32(33)23-46-40(51)42(43,44)45/h5,7,10-11,13-20,26,29,34-37,39,49H,6,8-9,12,21-25H2,1-4H3,(H,46,51)(H,47,50)/t26-,29-,34-,35-,36+,37+,39+/m1/s1
• InChIKey: JUTQDZWIIDJLSW-XNFXLHOJSA-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 (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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 6692739) is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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 C[C@@H]1[C@H](CN2[C@@H](C(=O)NC(C)(C)C)CC[C@H]3CCCC[C@H]32)O[C@H](c2ccc(-c3ccccc3CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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 JUTQDZWIIDJLSW-XNFXLHOJSA-N. The full InChI is InChI=1S/C42H52Cl3N3O5/c1-26-36(24-48-34-12-8-6-9-29(34)21-22-35(48)38(50)47-41(2,3)4)52-39(53-37(26)30-15-13-27(25-49)14-16-30)31-19-17-28(18-20-31)33-11-7-5-10-32(33)23-46-40(51)42(43,44)45/h5,7,10-11,13-20,26,29,34-37,39,49H,6,8-9,12,21-25H2,1-4H3,(H,46,51)(H,47,50)/t26-,29-,34-,35-,36+,37+,39+/m1/s1.

What are the key properties of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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 (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(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 6692739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).