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

C23H21NO6 — CID 7177579

IUPACmethyl (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
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H21NO6/c1-12-20(23(26)27-2)21(13-5-6-18-19(10-13)30-11-29-18)22-15(24-12)8-14(9-16(22)25)17-4-3-7-28-17/h3-7,10,14,20-21H,8-9,11H2,1-2H3/t14-,20?,21+/m0/s1
InChIKeyDYWAFESQQRMTHQ-GRPAAHDCSA-N
MW407.42 g/mol
LogP3.76
Rot. Bonds3

About 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

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 (PubChem CID 7177579) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID7177579
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Namemethyl (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
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H21NO6/c1-12-20(23(26)27-2)21(13-5-6-18-19(10-13)30-11-29-18)22-15(24-12)8-14(9-16(22)25)17-4-3-7-28-17/h3-7,10,14,20-21H,8-9,11H2,1-2H3/t14-,20?,21+/m0/s1
InChIKeyDYWAFESQQRMTHQ-GRPAAHDCSA-N
XLogP3.76
TPSA87.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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 (4R,7R)-4-(2,3-dihydro-1-benzofuran-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7177618
dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 91201505
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
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
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
ethyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7449131
methyl (4S,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968617
methyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968619
methyl (4S,7R)-4,7-bis(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968776
methyl (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967779
methyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7168478

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is DYWAFESQQRMTHQ-GRPAAHDCSA-N. The full InChI is InChI=1S/C23H21NO6/c1-12-20(23(26)27-2)21(13-5-6-18-19(10-13)30-11-29-18)22-15(24-12)8-14(9-16(22)25)17-4-3-7-28-17/h3-7,10,14,20-21H,8-9,11H2,1-2H3/t14-,20?,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 407.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7177579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).