N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide

C41H49N5O5 — CID 6698189

IUPACN-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide
SMILESCC(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(NC(=O)c3cnc4ccccc4n3)c2)O1
InChIInChI=1S/C41H49N5O5/c1-41(2,3)45-39(49)36-20-19-27-9-4-7-14-35(27)46(36)24-31-22-37(28-17-15-26(25-47)16-18-28)51-40(50-31)29-10-8-11-30(21-29)43-38(48)34-23-42-32-12-5-6-13-33(32)44-34/h5-6,8,10-13,15-18,21,23,27,31,35-37,40,47H,4,7,9,14,19-20,22,24-25H2,1-3H3,(H,43,48)(H,45,49)/t27-,31+,35-,36-,37-,40-/m1/s1
InChIKeyXYAYNGQBGRLMQJ-SONOXTSUSA-N
MW691.87 g/mol
LogP6.86
Rot. Bonds8

About N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide

N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide (PubChem CID 6698189) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide
PubChem CID6698189
Molecular FormulaC41H49N5O5
Molecular Weight691.87 g/mol
Exact Mass691.37
IUPAC NameN-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide
SMILESCC(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(NC(=O)c3cnc4ccccc4n3)c2)O1
InChIInChI=1S/C41H49N5O5/c1-41(2,3)45-39(49)36-20-19-27-9-4-7-14-35(27)46(36)24-31-22-37(28-17-15-26(25-47)16-18-28)51-40(50-31)29-10-8-11-30(21-29)43-38(48)34-23-42-32-12-5-6-13-33(32)44-34/h5-6,8,10-13,15-18,21,23,27,31,35-37,40,47H,4,7,9,14,19-20,22,24-25H2,1-3H3,(H,43,48)(H,45,49)/t27-,31+,35-,36-,37-,40-/m1/s1
InChIKeyXYAYNGQBGRLMQJ-SONOXTSUSA-N
XLogP6.86
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide with MolForge

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Related Compounds

N-[[3-[3-[4-[[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]phenyl]methyl]quinoxaline-2-carboxamide
CID 3363085
1-[[2-[3-(benzenesulfonamido)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 5012631
tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702365
N-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4189134
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6698738
N-[3-[(2S,4S,6R)-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]-N'-(2-aminophenyl)heptanediamide
CID 6679246
methyl 2-[[3-[4-[[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]carbamoylamino]-3-phenylpropanoate
CID 5233844
(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
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,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
N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6696321
(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[3-[3-(benzenesulfonamidomethyl)phenyl]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 6703769

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide?
The IUPAC name of N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide (CID 6698189) is N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide?
The canonical SMILES for N-[3-[(2S,4S,6R)-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]quinoxaline-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(NC(=O)c3cnc4ccccc4n3)c2)O1.
What is the InChIKey of N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide?
The InChIKey is XYAYNGQBGRLMQJ-SONOXTSUSA-N. The full InChI is InChI=1S/C41H49N5O5/c1-41(2,3)45-39(49)36-20-19-27-9-4-7-14-35(27)46(36)24-31-22-37(28-17-15-26(25-47)16-18-28)51-40(50-31)29-10-8-11-30(21-29)43-38(48)34-23-42-32-12-5-6-13-33(32)44-34/h5-6,8,10-13,15-18,21,23,27,31,35-37,40,47H,4,7,9,14,19-20,22,24-25H2,1-3H3,(H,43,48)(H,45,49)/t27-,31+,35-,36-,37-,40-/m1/s1.
What are the key properties of N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide?
N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide has a molecular weight of 691.87 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4S,6R)-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]quinoxaline-2-carboxamide is sourced from PubChem (CID 6698189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).