ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C23H26N2O7 — CID 6966810

IUPACethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C23H26N2O7/c1-5-13-21(22(27)30-6-2)19(20-14(24-13)9-23(3,4)10-16(20)26)12-7-17-18(32-11-31-17)8-15(12)25(28)29/h7-8,19,21H,5-6,9-11H2,1-4H3/t19-,21?/m1/s1
InChIKeySXZAMPYPZFHOFO-YMBRHYMPSA-N
MW442.47 g/mol
LogP4.09
Rot. Bonds5

About ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6966810) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6966810
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Nameethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C23H26N2O7/c1-5-13-21(22(27)30-6-2)19(20-14(24-13)9-23(3,4)10-16(20)26)12-7-17-18(32-11-31-17)8-15(12)25(28)29/h7-8,19,21H,5-6,9-11H2,1-4H3/t19-,21?/m1/s1
InChIKeySXZAMPYPZFHOFO-YMBRHYMPSA-N
XLogP4.09
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966837
ethyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085842
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
ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6991680
ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6990246
ethyl (4R)-4-(2,5-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966814
2-methoxyethyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086126
butyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086075
2-phenylethyl (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967719
pentyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3987850
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967247
ethyl (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6970993

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6966810) is ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is SXZAMPYPZFHOFO-YMBRHYMPSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-5-13-21(22(27)30-6-2)19(20-14(24-13)9-23(3,4)10-16(20)26)12-7-17-18(32-11-31-17)8-15(12)25(28)29/h7-8,19,21H,5-6,9-11H2,1-4H3/t19-,21?/m1/s1.
What are the key properties of ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6966810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).