6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C23H29NO6S — CID 51406737

IUPAC6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1
InChIInChI=1S/C23H29NO6S/c1-12(2)29-8-9-30-23(27)18-14(4)24-15-11-13(3)17(22(26)28-5)21(25)19(15)20(18)16-7-6-10-31-16/h6-7,10,12-13,17,20,24H,8-9,11H2,1-5H3/t13-,17-,20-/m1/s1
InChIKeyOPNOQFNEPIKROC-YXKFXFPPSA-N
MW447.55 g/mol
LogP3.33
Rot. Bonds7

About 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51406737) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51406737
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1
InChIInChI=1S/C23H29NO6S/c1-12(2)29-8-9-30-23(27)18-14(4)24-15-11-13(3)17(22(26)28-5)21(25)19(15)20(18)16-7-6-10-31-16/h6-7,10,12-13,17,20,24H,8-9,11H2,1-5H3/t13-,17-,20-/m1/s1
InChIKeyOPNOQFNEPIKROC-YXKFXFPPSA-N
XLogP3.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.33
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'}

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Related Compounds

6-O-methyl 3-O-(2-phenoxyethyl) (4S,6S,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124716852
6-O-methyl 3-O-(2-phenoxyethyl) (4S,6R,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706538
6-O-methyl 3-O-(2-phenoxyethyl) 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 17379902
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667473
3-O-(2-ethylsulfanylethyl) 6-O-methyl 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158470
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406778
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406719
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4R,6S,7R)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049313
3-O-[(4-methoxyphenyl)methyl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124716641
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
6-O-methyl 3-O-(2-propan-2-yloxyethyl) 2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322651
dimethyl (4S,6R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99984107

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51406737) is 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1.
What is the InChIKey of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is OPNOQFNEPIKROC-YXKFXFPPSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-12(2)29-8-9-30-23(27)18-14(4)24-15-11-13(3)17(22(26)28-5)21(25)19(15)20(18)16-7-6-10-31-16/h6-7,10,12-13,17,20,24H,8-9,11H2,1-5H3/t13-,17-,20-/m1/s1.
What are the key properties of 6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.33, 7 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-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51406737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).