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

C27H35NO6 — CID 51502405

IUPAC3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1
InChIInChI=1S/C27H35NO6/c1-7-13-33-19-11-9-18(10-12-19)23-22(27(31)34-16(4)8-2)17(5)28-20-14-15(3)21(26(30)32-6)25(29)24(20)23/h9-12,15-16,21,23,28H,7-8,13-14H2,1-6H3/t15-,16+,21-,23+/m0/s1
InChIKeyOHUIPELXQNKFEU-ZTAAAQKDSA-N
MW469.58 g/mol
LogP4.43
Rot. Bonds8

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

3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51502405) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51502405
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1
InChIInChI=1S/C27H35NO6/c1-7-13-33-19-11-9-18(10-12-19)23-22(27(31)34-16(4)8-2)17(5)28-20-14-15(3)21(26(30)32-6)25(29)24(20)23/h9-12,15-16,21,23,28H,7-8,13-14H2,1-6H3/t15-,16+,21-,23+/m0/s1
InChIKeyOHUIPELXQNKFEU-ZTAAAQKDSA-N
XLogP4.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-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

3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736588
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
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
6-O-methyl 3-O-propan-2-yl 4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3974275
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736011
3-O-cyclopentyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407190
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99735981
6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666436
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
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6S,7S)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049787
3-O-butan-2-yl 6-O-methyl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4690018
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706607

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-[(2R)-butan-2-yl] 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 51502405) is 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1.
What is the InChIKey of 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is OHUIPELXQNKFEU-ZTAAAQKDSA-N. The full InChI is InChI=1S/C27H35NO6/c1-7-13-33-19-11-9-18(10-12-19)23-22(27(31)34-16(4)8-2)17(5)28-20-14-15(3)21(26(30)32-6)25(29)24(20)23/h9-12,15-16,21,23,28H,7-8,13-14H2,1-6H3/t15-,16+,21-,23+/m0/s1.
What are the key properties of 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51502405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).