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

C27H35NO7 — CID 28698647

IUPAC3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C
InChIInChI=1S/C27H35NO7/c1-7-33-12-13-34-27(31)22-17(5)28-19-14-16(4)21(26(30)32-6)25(29)24(19)23(22)18-10-8-9-11-20(18)35-15(2)3/h8-11,15-16,21,23,28H,7,12-14H2,1-6H3/t16-,21-,23+/m0/s1
InChIKeyKKKZJFPTHVGLFC-JFJYTDJESA-N
MW485.58 g/mol
LogP3.67
Rot. Bonds9

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

3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 28698647) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID28698647
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C
InChIInChI=1S/C27H35NO7/c1-7-33-12-13-34-27(31)22-17(5)28-19-14-16(4)21(26(30)32-6)25(29)24(19)23(22)18-10-8-9-11-20(18)35-15(2)3/h8-11,15-16,21,23,28H,7,12-14H2,1-6H3/t16-,21-,23+/m0/s1
InChIKeyKKKZJFPTHVGLFC-JFJYTDJESA-N
XLogP3.67
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

3-O-(2-ethoxyethyl) 6-O-methyl 2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322624
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6R,7S)-4-(2-butoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51502402
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406387
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273480
3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 100875113
6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7S)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049554
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667535
6-O-methyl 3-O-propan-2-yl 4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322615
6-O-methyl 3-O-propyl (4S,6R,7R)-4-(2-butoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273467
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094672
3-O-ethyl 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667441
6-O-methyl 3-O-propan-2-yl 4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2960509

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 28698647) is 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C.
What is the InChIKey of 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is KKKZJFPTHVGLFC-JFJYTDJESA-N. The full InChI is InChI=1S/C27H35NO7/c1-7-33-12-13-34-27(31)22-17(5)28-19-14-16(4)21(26(30)32-6)25(29)24(19)23(22)18-10-8-9-11-20(18)35-15(2)3/h8-11,15-16,21,23,28H,7,12-14H2,1-6H3/t16-,21-,23+/m0/s1.
What are the key properties of 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 485.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 28698647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).