ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C23H27N5O6 — CID 91191572

IUPACethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN=[N+]=[N-])N=C2CC(C)(C)CC(=O)C2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O6/c1-4-34-22(30)21-17(13-33-9-8-25-27-24)26-16-11-23(2,3)12-18(29)20(16)19(21)14-6-5-7-15(10-14)28(31)32/h5-7,10,19-20H,4,8-9,11-13H2,1-3H3
InChIKeyRTLPDLRERFRXGH-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.28
Rot. Bonds9

About ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 91191572) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID91191572
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Nameethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN=[N+]=[N-])N=C2CC(C)(C)CC(=O)C2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O6/c1-4-34-22(30)21-17(13-33-9-8-25-27-24)26-16-11-23(2,3)12-18(29)20(16)19(21)14-6-5-7-15(10-14)28(31)32/h5-7,10,19-20H,4,8-9,11-13H2,1-3H3
InChIKeyRTLPDLRERFRXGH-UHFFFAOYSA-N
XLogP4.28
TPSA156.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90962812
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-quinolin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91078533
ethyl 2-(2-aminoethoxymethyl)-4-imidazo[1,2-a]pyridin-7-yl-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90738519
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3-thiazol-4-yl)-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90715480
ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91431257
benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91121046
pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90753838
ethyl 2-(2-aminoethoxymethyl)-4-(1H-imidazol-5-yl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91036039
9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
CID 91314317
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90796881
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
CID 90953263
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 91191572) is ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(COCCN=[N+]=[N-])N=C2CC(C)(C)CC(=O)C2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is RTLPDLRERFRXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-4-34-22(30)21-17(13-33-9-8-25-27-24)26-16-11-23(2,3)12-18(29)20(16)19(21)14-6-5-7-15(10-14)28(31)32/h5-7,10,19-20H,4,8-9,11-13H2,1-3H3.
What are the key properties of ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 91191572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).