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

C23H26N2O7 — CID 1099390

IUPACethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(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/h7-8,19,24H,5-6,9-11H2,1-4H3/t19-/m0/s1
InChIKeyFQRDFRZLZYDRCG-IBGZPJMESA-N
MW442.47 g/mol
LogP3.88
Rot. Bonds5

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

ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1099390) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1099390
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Nameethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(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/h7-8,19,24H,5-6,9-11H2,1-4H3/t19-/m0/s1
InChIKeyFQRDFRZLZYDRCG-IBGZPJMESA-N
XLogP3.88
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
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 (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

pentyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3987850
ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 23961241
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
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
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
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
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
ethyl (4R)-2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51614399
2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3131437
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 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) is ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is FQRDFRZLZYDRCG-IBGZPJMESA-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/h7-8,19,24H,5-6,9-11H2,1-4H3/t19-/m0/s1.
What are the key properties of ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1099390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).