1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione

C28H34N2O6 — CID 131975360

IUPAC1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione
SMILESCc1cc2c(cc1C)n(C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)c(=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C28H34N2O6/c1-17-12-20-21(13-18(17)2)30(26(32)25(31)29(20)14-19-10-8-7-9-11-19)15-22-24(36-28(5,6)34-22)23-16-33-27(3,4)35-23/h7-13,22-24H,14-16H2,1-6H3/t22-,23+,24-/m0/s1
InChIKeyGVQYUIIBMNVWTH-VXNXHJTFSA-N
MW494.59 g/mol
LogP3.50
Rot. Bonds5

About 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione

1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione (PubChem CID 131975360) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione
PubChem CID131975360
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione
SMILESCc1cc2c(cc1C)n(C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)c(=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C28H34N2O6/c1-17-12-20-21(13-18(17)2)30(26(32)25(31)29(20)14-19-10-8-7-9-11-19)15-22-24(36-28(5,6)34-22)23-16-33-27(3,4)35-23/h7-13,22-24H,14-16H2,1-6H3/t22-,23+,24-/m0/s1
InChIKeyGVQYUIIBMNVWTH-VXNXHJTFSA-N
XLogP3.50
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione with MolForge

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Related Compounds

2-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 176836981
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane
CID 18666558
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 14055190
2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11265049
(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
CID 59585333
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione?
The IUPAC name of 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione (CID 131975360) is 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione?
The canonical SMILES for 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione is Cc1cc2c(cc1C)n(C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)c(=O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione?
The InChIKey is GVQYUIIBMNVWTH-VXNXHJTFSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-17-12-20-21(13-18(17)2)30(26(32)25(31)29(20)14-19-10-8-7-9-11-19)15-22-24(36-28(5,6)34-22)23-16-33-27(3,4)35-23/h7-13,22-24H,14-16H2,1-6H3/t22-,23+,24-/m0/s1.
What are the key properties of 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione?
1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione has a molecular weight of 494.59 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione is sourced from PubChem (CID 131975360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).