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

C26H34N2O5 — CID 3245170

IUPAC3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H34N2O5/c1-8-15(3)33-26(31)21-16(4)27-19-13-14(2)20(25(30)32-7)24(29)23(19)22(21)17-9-11-18(12-10-17)28(5)6/h9-12,14-15,20,22,27H,8,13H2,1-7H3
InChIKeyBCZVEWBCIIAWSG-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.71
Rot. Bonds6

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

3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 3245170) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID3245170
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H34N2O5/c1-8-15(3)33-26(31)21-16(4)27-19-13-14(2)20(25(30)32-7)24(29)23(19)22(21)17-9-11-18(12-10-17)28(5)6/h9-12,14-15,20,22,27H,8,13H2,1-7H3
InChIKeyBCZVEWBCIIAWSG-UHFFFAOYSA-N
XLogP3.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 3245170) is 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is BCZVEWBCIIAWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-8-15(3)33-26(31)21-16(4)27-19-13-14(2)20(25(30)32-7)24(29)23(19)22(21)17-9-11-18(12-10-17)28(5)6/h9-12,14-15,20,22,27H,8,13H2,1-7H3.
What are the key properties of 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butan-2-yl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 3245170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).