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

C36H51N3O5 — CID 5211476

IUPAC1-[[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
SMILESCC(=O)NCc1ccc(C2OC(CN3C(C(=O)NC(C)(C)C)CCC4CCCCC43)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C36H51N3O5/c1-23-32(21-39-30-9-7-6-8-27(30)18-19-31(39)34(42)38-36(3,4)5)43-35(29-16-10-25(11-17-29)20-37-24(2)41)44-33(23)28-14-12-26(22-40)13-15-28/h10-17,23,27,30-33,35,40H,6-9,18-22H2,1-5H3,(H,37,41)(H,38,42)
InChIKeyHASFKBLLNUZPCK-UHFFFAOYSA-N
MW605.82 g/mol
LogP5.54
Rot. Bonds8

About 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

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 (PubChem CID 5211476) has the molecular formula C36H51N3O5 and a molecular weight of 605.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID5211476
Molecular FormulaC36H51N3O5
Molecular Weight605.82 g/mol
Exact Mass605.38
IUPAC Name1-[[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
SMILESCC(=O)NCc1ccc(C2OC(CN3C(C(=O)NC(C)(C)C)CCC4CCCCC43)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C36H51N3O5/c1-23-32(21-39-30-9-7-6-8-27(30)18-19-31(39)34(42)38-36(3,4)5)43-35(29-16-10-25(11-17-29)20-37-24(2)41)44-33(23)28-14-12-26(22-40)13-15-28/h10-17,23,27,30-33,35,40H,6-9,18-22H2,1-5H3,(H,37,41)(H,38,42)
InChIKeyHASFKBLLNUZPCK-UHFFFAOYSA-N
XLogP5.54
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.82
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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-[[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
[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
(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
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
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
(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6703701
(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6698217
1-[[2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 4987801
4-[[4-[(2R,4R,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]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6703710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCc1ccc(C2OC(CN3C(C(=O)NC(C)(C)C)CCC4CCCCC43)C(C)C(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 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?
The InChIKey is HASFKBLLNUZPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O5/c1-23-32(21-39-30-9-7-6-8-27(30)18-19-31(39)34(42)38-36(3,4)5)43-35(29-16-10-25(11-17-29)20-37-24(2)41)44-33(23)28-14-12-26(22-40)13-15-28/h10-17,23,27,30-33,35,40H,6-9,18-22H2,1-5H3,(H,37,41)(H,38,42).
What are the key properties of 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?
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 has a molecular weight of 605.82 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5211476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).