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

C27H29NO7 — CID 51665852

IUPAC6-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
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C27H29NO7/c1-6-9-34-27(32)21-15(4)28-18-11-14(3)20(26(31)33-5)25(30)23(18)22(21)17-12-35-19-8-7-13(2)10-16(19)24(17)29/h7-8,10,12,14,20,22,28H,6,9,11H2,1-5H3/t14-,20+,22-/m1/s1
InChIKeyWGFXKZOKCJKUMM-VQUVXCFPSA-N
MW479.53 g/mol
LogP3.67
Rot. Bonds5

About 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

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 (PubChem CID 51665852) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID51665852
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name6-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
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C27H29NO7/c1-6-9-34-27(32)21-15(4)28-18-11-14(3)20(26(31)33-5)25(30)23(18)22(21)17-12-35-19-8-7-13(2)10-16(19)24(17)29/h7-8,10,12,14,20,22,28H,6,9,11H2,1-5H3/t14-,20+,22-/m1/s1
InChIKeyWGFXKZOKCJKUMM-VQUVXCFPSA-N
XLogP3.67
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.67
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,7R)-2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-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,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
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 (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048985
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
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
6-O-methyl 3-O-propyl (4S,6R,7S)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049000
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is WGFXKZOKCJKUMM-VQUVXCFPSA-N. The full InChI is InChI=1S/C27H29NO7/c1-6-9-34-27(32)21-15(4)28-18-11-14(3)20(26(31)33-5)25(30)23(18)22(21)17-12-35-19-8-7-13(2)10-16(19)24(17)29/h7-8,10,12,14,20,22,28H,6,9,11H2,1-5H3/t14-,20+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.53 g/mol, XLogP of 3.67, 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,7R)-2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51665852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).