6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C26H26ClNO7 — CID 51706558

IUPAC6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-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]1c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C26H26ClNO7/c1-5-8-34-26(32)20-13(3)28-17-9-12(2)19(25(31)33-4)24(30)22(17)21(20)16-11-35-18-7-6-14(27)10-15(18)23(16)29/h6-7,10-12,19,21,28H,5,8-9H2,1-4H3/t12-,19-,21-/m1/s1
InChIKeyOOIRTAPAFWUPGL-PCFDJQJPSA-N
MW499.95 g/mol
LogP4.01
Rot. Bonds5

About 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51706558) has the molecular formula C26H26ClNO7 and a molecular weight of 499.95 g/mol. Its IUPAC name is 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51706558
Molecular FormulaC26H26ClNO7
Molecular Weight499.95 g/mol
Exact Mass499.14
IUPAC Name6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-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]1c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C26H26ClNO7/c1-5-8-34-26(32)20-13(3)28-17-9-12(2)19(25(31)33-4)24(30)22(17)21(20)16-11-35-18-7-6-14(27)10-15(18)23(16)29/h6-7,10-12,19,21,28H,5,8-9H2,1-4H3/t12-,19-,21-/m1/s1
InChIKeyOOIRTAPAFWUPGL-PCFDJQJPSA-N
XLogP4.01
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

6-O-methyl 3-O-propyl 2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5210741
6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51665852
6-O-methyl 3-O-propyl (4R,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049328
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51560665
6-O-methyl 3-O-propan-2-yl (4S,6R,7R)-2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559637
6-O-methyl 3-O-propyl (4R,6R,7S)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049171
methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 42564451
3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51670131
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28719202
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
3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28872584
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666428

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51706558) is 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-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]1c1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is OOIRTAPAFWUPGL-PCFDJQJPSA-N. The full InChI is InChI=1S/C26H26ClNO7/c1-5-8-34-26(32)20-13(3)28-17-9-12(2)19(25(31)33-4)24(30)22(17)21(20)16-11-35-18-7-6-14(27)10-15(18)23(16)29/h6-7,10-12,19,21,28H,5,8-9H2,1-4H3/t12-,19-,21-/m1/s1.
What are the key properties of 6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 499.95 g/mol, XLogP of 4.01, 5 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 (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51706558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).