6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C27H36N2O5 — CID 29080278

IUPAC6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-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]1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C27H36N2O5/c1-7-14-34-27(32)22-17(5)28-20-15-16(4)21(26(31)33-6)25(30)24(20)23(22)18-10-12-19(13-11-18)29(8-2)9-3/h10-13,16,21,23,28H,7-9,14-15H2,1-6H3/t16-,21+,23+/m0/s1
InChIKeyJTAFWDPDRLEFDA-POCHDABASA-N
MW468.59 g/mol
LogP4.10
Rot. Bonds8

About 6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 29080278) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID29080278
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-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]1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C27H36N2O5/c1-7-14-34-27(32)22-17(5)28-20-15-16(4)21(26(31)33-6)25(30)24(20)23(22)18-10-12-19(13-11-18)29(8-2)9-3/h10-13,16,21,23,28H,7-9,14-15H2,1-6H3/t16-,21+,23+/m0/s1
InChIKeyJTAFWDPDRLEFDA-POCHDABASA-N
XLogP4.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-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 (4S,6R,7R)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705628
6-O-methyl 3-O-propyl 4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3245760
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
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666424
6-O-methyl 3-O-propyl (4S,6S,7R)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667532
6-O-methyl 3-O-(2-propoxyethyl) (4S,6S,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666373
6-O-methyl 3-O-(2-propoxyethyl) (4R,6S,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666374
3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29056368
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6R,7S)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28698625
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512
6-O-methyl 3-O-propyl 4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322585
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51420043

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-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 (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 29080278) is 6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-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 (4S,6R,7S)-4-[4-(diethylamino)phenyl]-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 (4S,6R,7S)-4-[4-(diethylamino)phenyl]-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]1c1ccc(N(CC)CC)cc1.
What is the InChIKey of 6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is JTAFWDPDRLEFDA-POCHDABASA-N. The full InChI is InChI=1S/C27H36N2O5/c1-7-14-34-27(32)22-17(5)28-20-15-16(4)21(26(31)33-6)25(30)24(20)23(22)18-10-12-19(13-11-18)29(8-2)9-3/h10-13,16,21,23,28H,7-9,14-15H2,1-6H3/t16-,21+,23+/m0/s1.
What are the key properties of 6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 468.59 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propyl (4S,6R,7S)-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29080278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).