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

C42H51N3O6 — CID 4050864

IUPACN-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
SMILESCC1C(CN2C(C(=O)NC(C)(C)C)CCC3CCCCC32)OC(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C42H51N3O6/c1-26-36(24-44-34-12-8-5-9-29(34)21-22-35(44)38(47)43-42(2,3)4)50-41(51-37(26)30-17-15-28(25-46)16-18-30)31-19-13-27(14-20-31)23-45-39(48)32-10-6-7-11-33(32)40(45)49/h6-7,10-11,13-20,26,29,34-37,41,46H,5,8-9,12,21-25H2,1-4H3,(H,43,47)
InChIKeyNBCASNCFEAMZQF-UHFFFAOYSA-N
MW693.88 g/mol
LogP6.70
Rot. Bonds8

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

N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 4050864) has the molecular formula C42H51N3O6 and a molecular weight of 693.88 g/mol. Its IUPAC name is N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
PubChem CID4050864
Molecular FormulaC42H51N3O6
Molecular Weight693.88 g/mol
Exact Mass693.38
IUPAC NameN-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
SMILESCC1C(CN2C(C(=O)NC(C)(C)C)CCC3CCCCC32)OC(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C42H51N3O6/c1-26-36(24-44-34-12-8-5-9-29(34)21-22-35(44)38(47)43-42(2,3)4)50-41(51-37(26)30-17-15-28(25-46)16-18-30)31-19-13-27(14-20-31)23-45-39(48)32-10-6-7-11-33(32)40(45)49/h6-7,10-11,13-20,26,29,34-37,41,46H,5,8-9,12,21-25H2,1-4H3,(H,43,47)
InChIKeyNBCASNCFEAMZQF-UHFFFAOYSA-N
XLogP6.70
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide with MolForge

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Related Compounds

N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 5072658
(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
1-[[2-[4-(acetamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 5211476
(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6692708
[1-[[2-[4-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 3408806
ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6692755
(2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6692758
benzyl N-[1-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6692752
(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6692698
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
2-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6682709
methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6692687

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 4050864) is N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1.
What is the InChIKey of N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?
The InChIKey is NBCASNCFEAMZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-26-36(24-44-34-12-8-5-9-29(34)21-22-35(44)38(47)43-42(2,3)4)50-41(51-37(26)30-17-15-28(25-46)16-18-30)31-19-13-27(14-20-31)23-45-39(48)32-10-6-7-11-33(32)40(45)49/h6-7,10-11,13-20,26,29,34-37,41,46H,5,8-9,12,21-25H2,1-4H3,(H,43,47).
What are the key properties of N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?
N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 693.88 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 4050864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).