oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H28N2O8 — CID 3128808

IUPACoxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H28N2O8/c1-13-21(24(29)33-11-14-5-4-6-32-14)22(23-16(26-13)9-25(2,3)10-18(23)28)15-7-19-20(35-12-34-19)8-17(15)27(30)31/h7-8,14,22,26H,4-6,9-12H2,1-3H3
InChIKeyGKJAAXSCIOUHHG-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.65
Rot. Bonds5

About oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3128808) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3128808
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Nameoxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H28N2O8/c1-13-21(24(29)33-11-14-5-4-6-32-14)22(23-16(26-13)9-25(2,3)10-18(23)28)15-7-19-20(35-12-34-19)8-17(15)27(30)31/h7-8,14,22,26H,4-6,9-12H2,1-3H3
InChIKeyGKJAAXSCIOUHHG-UHFFFAOYSA-N
XLogP3.65
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268596
cyclopentyl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099624
cyclopentyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103332
[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037136
pentyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3987850
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367549
propan-2-yl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097464
propan-2-yl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2863246
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1361169
ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099390
2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 3799038
[(2R)-oxolan-2-yl]methyl (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113307

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3128808) is oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is GKJAAXSCIOUHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-13-21(24(29)33-11-14-5-4-6-32-14)22(23-16(26-13)9-25(2,3)10-18(23)28)15-7-19-20(35-12-34-19)8-17(15)27(30)31/h7-8,14,22,26H,4-6,9-12H2,1-3H3.
What are the key properties of oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3128808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).