propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C27H27NO5 — CID 7088607

IUPACpropyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO5/c1-3-11-31-27(30)24-16(2)28-20-12-19(17-7-5-4-6-8-17)13-21(29)26(20)25(24)18-9-10-22-23(14-18)33-15-32-22/h4-10,14,19,24-25H,3,11-13,15H2,1-2H3/t19-,24?,25-/m0/s1
InChIKeyZLFKILQWWFYZKV-GVFCDGLHSA-N
MW445.52 g/mol
LogP4.94
Rot. Bonds5

About propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7088607) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7088607
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namepropyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO5/c1-3-11-31-27(30)24-16(2)28-20-12-19(17-7-5-4-6-8-17)13-21(29)26(20)25(24)18-9-10-22-23(14-18)33-15-32-22/h4-10,14,19,24-25H,3,11-13,15H2,1-2H3/t19-,24?,25-/m0/s1
InChIKeyZLFKILQWWFYZKV-GVFCDGLHSA-N
XLogP4.94
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Related Compounds

propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090425
cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969446
propyl (4R,7S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088627
2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960056
2-methoxyethyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089977
propyl (4R,7R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088637
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
2-ethoxyethyl (4R,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090459
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
methyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7177576
methyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7177579
propyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084108

Frequently Asked Questions

What is the IUPAC name of propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7088607) is propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ZLFKILQWWFYZKV-GVFCDGLHSA-N. The full InChI is InChI=1S/C27H27NO5/c1-3-11-31-27(30)24-16(2)28-20-12-19(17-7-5-4-6-8-17)13-21(29)26(20)25(24)18-9-10-22-23(14-18)33-15-32-22/h4-10,14,19,24-25H,3,11-13,15H2,1-2H3/t19-,24?,25-/m0/s1.
What are the key properties of propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7088607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).