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

C28H35NO6 — CID 51407190

IUPAC3-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
SMILESCCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1
InChIInChI=1S/C28H35NO6/c1-5-14-34-19-12-10-18(11-13-19)24-23(28(32)35-20-8-6-7-9-20)17(3)29-21-15-16(2)22(27(31)33-4)26(30)25(21)24/h10-13,16,20,22,24,29H,5-9,14-15H2,1-4H3/t16-,22+,24+/m1/s1
InChIKeySAZLSIQUBWVOIE-LZGLPUDESA-N
MW481.59 g/mol
LogP4.57
Rot. Bonds7

About 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

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 (PubChem CID 51407190) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID51407190
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name3-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
SMILESCCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1
InChIInChI=1S/C28H35NO6/c1-5-14-34-19-12-10-18(11-13-19)24-23(28(32)35-20-8-6-7-9-20)17(3)29-21-15-16(2)22(27(31)33-4)26(30)25(21)24/h10-13,16,20,22,24,29H,5-9,14-15H2,1-4H3/t16-,22+,24+/m1/s1
InChIKeySAZLSIQUBWVOIE-LZGLPUDESA-N
XLogP4.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-O-cyclopentyl 6-O-methyl 4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2959999
3-O-cyclopentyl 6-O-methyl (4R,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406733
3-O-cyclohexyl 6-O-methyl (4S,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406728
3-O-cyclopentyl 6-O-methyl (4S,6R,7R)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406614
3-O-cyclohexyl 6-O-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5127297
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
3-O-cyclopentyl 6-O-methyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51574957
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
3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559535
3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124723780
3-O-cycloheptyl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2957956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1.
What is the InChIKey of 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?
The InChIKey is SAZLSIQUBWVOIE-LZGLPUDESA-N. The full InChI is InChI=1S/C28H35NO6/c1-5-14-34-19-12-10-18(11-13-19)24-23(28(32)35-20-8-6-7-9-20)17(3)29-21-15-16(2)22(27(31)33-4)26(30)25(21)24/h10-13,16,20,22,24,29H,5-9,14-15H2,1-4H3/t16-,22+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51407190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).