dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate

C22H23NO7 — CID 91201505

IUPACdimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)N=C(C)C(C(=O)OC)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO7/c1-10-7-13-19(20(24)16(10)21(25)27-3)18(17(11(2)23-13)22(26)28-4)12-5-6-14-15(8-12)30-9-29-14/h5-6,8,10,16-18H,7,9H2,1-4H3
InChIKeyDKOFHABWEFYJMG-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.41
Rot. Bonds3

About dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate

dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate (PubChem CID 91201505) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
PubChem CID91201505
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namedimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)N=C(C)C(C(=O)OC)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO7/c1-10-7-13-19(20(24)16(10)21(25)27-3)18(17(11(2)23-13)22(26)28-4)12-5-6-14-15(8-12)30-9-29-14/h5-6,8,10,16-18H,7,9H2,1-4H3
InChIKeyDKOFHABWEFYJMG-UHFFFAOYSA-N
XLogP2.41
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate with MolForge

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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 (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
3-O-ethyl 6-O-methyl (3R,4S,6S,7R)-4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 7331904
methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 11892814
methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7269202
2-methoxyethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087559
methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11879921
3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667443
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
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
6-O-methyl 3-O-propyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667481

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate?
The IUPAC name of dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate (CID 91201505) is dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate?
The canonical SMILES for dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate is COC(=O)C1C(=O)C2=C(CC1C)N=C(C)C(C(=O)OC)C2c1ccc2c(c1)OCO2.
What is the InChIKey of dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate?
The InChIKey is DKOFHABWEFYJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-10-7-13-19(20(24)16(10)21(25)27-3)18(17(11(2)23-13)22(26)28-4)12-5-6-14-15(8-12)30-9-29-14/h5-6,8,10,16-18H,7,9H2,1-4H3.
What are the key properties of dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate?
dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 91201505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).