methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C22H26N2O7 — CID 3589801

IUPACmethyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O7/c1-11-18(21(26)31-6)19(20-13(23-11)9-22(2,3)10-15(20)25)12-7-16(29-4)17(30-5)8-14(12)24(27)28/h7-9,19-20,23H,10H2,1-6H3
InChIKeyJXDSTXZDWPUBDY-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 3589801) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID3589801
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Namemethyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O7/c1-11-18(21(26)31-6)19(20-13(23-11)9-22(2,3)10-15(20)25)12-7-16(29-4)17(30-5)8-14(12)24(27)28/h7-9,19-20,23H,10H2,1-6H3
InChIKeyJXDSTXZDWPUBDY-UHFFFAOYSA-N
XLogP3.24
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.24
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 methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4751623
cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3414807
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
methyl 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4748053
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3552471
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844342
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754726
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112936
methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1097287
4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one
CID 3522934
2-methylpropyl 4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844329
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 3589801) is methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is JXDSTXZDWPUBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-11-18(21(26)31-6)19(20-13(23-11)9-22(2,3)10-15(20)25)12-7-16(29-4)17(30-5)8-14(12)24(27)28/h7-9,19-20,23H,10H2,1-6H3.
What are the key properties of methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3589801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).