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

C26H27NO7 — CID 29049328

IUPAC6-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
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O
InChIInChI=1S/C26H27NO7/c1-5-10-33-26(31)20-14(3)27-17-11-13(2)19(25(30)32-4)24(29)22(17)21(20)16-12-34-18-9-7-6-8-15(18)23(16)28/h6-9,12-13,19,21,27H,5,10-11H2,1-4H3/t13-,19-,21+/m0/s1
InChIKeyAELYXPHVQBVSNR-JBZDTAIVSA-N
MW465.50 g/mol
LogP3.36
Rot. Bonds5

About 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

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 (PubChem CID 29049328) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID29049328
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name6-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
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O
InChIInChI=1S/C26H27NO7/c1-5-10-33-26(31)20-14(3)27-17-11-13(2)19(25(30)32-4)24(29)22(17)21(20)16-12-34-18-9-7-6-8-15(18)23(16)28/h6-9,12-13,19,21,27H,5,10-11H2,1-4H3/t13-,19-,21+/m0/s1
InChIKeyAELYXPHVQBVSNR-JBZDTAIVSA-N
XLogP3.36
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.36
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,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate 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

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,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
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-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-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667535
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
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 (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,6R,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667441
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O.
What is the InChIKey of 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?
The InChIKey is AELYXPHVQBVSNR-JBZDTAIVSA-N. The full InChI is InChI=1S/C26H27NO7/c1-5-10-33-26(31)20-14(3)27-17-11-13(2)19(25(30)32-4)24(29)22(17)21(20)16-12-34-18-9-7-6-8-15(18)23(16)28/h6-9,12-13,19,21,27H,5,10-11H2,1-4H3/t13-,19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 465.50 g/mol, XLogP of 3.36, 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,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29049328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).