(4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one

C25H40N2O2 — CID 54276723

IUPAC(4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one
SMILESCC1(C)N[C@H]2CCCC[C@H]2N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C25H40N2O2/c1-23(2,3)17-13-16(14-18(21(17)28)24(4,5)6)15-27-20-12-10-9-11-19(20)26-25(7,8)22(27)29/h13-14,19-20,26,28H,9-12,15H2,1-8H3/t19-,20+/m0/s1
InChIKeyRNXMDXUKQBRLJH-VQTJNVASSA-N
MW400.61 g/mol
LogP5.01
Rot. Bonds2

About (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one

(4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one (PubChem CID 54276723) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one
PubChem CID54276723
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one
SMILESCC1(C)N[C@H]2CCCC[C@H]2N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C25H40N2O2/c1-23(2,3)17-13-16(14-18(21(17)28)24(4,5)6)15-27-20-12-10-9-11-19(20)26-25(7,8)22(27)29/h13-14,19-20,26,28H,9-12,15H2,1-8H3/t19-,20+/m0/s1
InChIKeyRNXMDXUKQBRLJH-VQTJNVASSA-N
XLogP5.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one with MolForge

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Related Compounds

2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
CID 7444975
methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10570588
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 23526118
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 3650832
(3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 10474447
1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane
CID 144956151
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
CID 171196611
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 4018828
2,6-ditert-butyl-4-[(2,6-dimethylmorpholin-4-yl)methyl]phenol
CID 3537388
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
3-benzyl-2,5,5-trimethylimidazolidin-4-one
CID 83706003

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one?
The IUPAC name of (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one (CID 54276723) is (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one?
The canonical SMILES for (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one is CC1(C)N[C@H]2CCCC[C@H]2N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one?
The InChIKey is RNXMDXUKQBRLJH-VQTJNVASSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-23(2,3)17-13-16(14-18(21(17)28)24(4,5)6)15-27-20-12-10-9-11-19(20)26-25(7,8)22(27)29/h13-14,19-20,26,28H,9-12,15H2,1-8H3/t19-,20+/m0/s1.
What are the key properties of (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one?
(4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one has a molecular weight of 400.61 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,3-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-2-one is sourced from PubChem (CID 54276723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).