6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C24H28N2O7 — CID 29048956

IUPAC6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N2O7/c1-6-9-33-24(29)19-14(4)25-16-10-13(3)18(23(28)32-5)22(27)21(16)20(19)15-8-7-12(2)17(11-15)26(30)31/h7-8,11,13,18,20,25H,6,9-10H2,1-5H3/t13-,18-,20+/m0/s1
InChIKeyINXFHOLYOCHHAN-YHJVDBJQSA-N
MW456.50 g/mol
LogP3.47
Rot. Bonds6

About 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 29048956) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID29048956
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N2O7/c1-6-9-33-24(29)19-14(4)25-16-10-13(3)18(23(28)32-5)22(27)21(16)20(19)15-8-7-12(2)17(11-15)26(30)31/h7-8,11,13,18,20,25H,6,9-10H2,1-5H3/t13-,18-,20+/m0/s1
InChIKeyINXFHOLYOCHHAN-YHJVDBJQSA-N
XLogP3.47
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98327016
6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048890
3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406562
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048985
6-O-methyl 3-O-propyl 4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322585
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666424
6-O-methyl 3-O-propyl (4S,6S,7R)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667532
6-O-methyl 3-O-propyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049382
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666284
6-O-methyl 3-O-propyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667481
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406726
6-O-methyl 3-O-propyl (4S,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667474

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 29048956) is 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is INXFHOLYOCHHAN-YHJVDBJQSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-6-9-33-24(29)19-14(4)25-16-10-13(3)18(23(28)32-5)22(27)21(16)20(19)15-8-7-12(2)17(11-15)26(30)31/h7-8,11,13,18,20,25H,6,9-10H2,1-5H3/t13-,18-,20+/m0/s1.
What are the key properties of 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29048956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).