methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

C27H29FN2O5 — CID 5069588

IUPACmethyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H29FN2O5/c1-27(2)13-18-23(19(31)14-27)22(15-10-11-20(33-3)21(12-15)34-4)24(26(32)35-5)25(29)30(18)17-9-7-6-8-16(17)28/h6-12,22H,13-14,29H2,1-5H3
InChIKeyPIHOOHZMRYQAGO-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.43
Rot. Bonds5

About methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 5069588) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID5069588
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Namemethyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H29FN2O5/c1-27(2)13-18-23(19(31)14-27)22(15-10-11-20(33-3)21(12-15)34-4)24(26(32)35-5)25(29)30(18)17-9-7-6-8-16(17)28/h6-12,22H,13-14,29H2,1-5H3
InChIKeyPIHOOHZMRYQAGO-UHFFFAOYSA-N
XLogP4.43
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (CID 5069588) is methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is PIHOOHZMRYQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-27(2)13-18-23(19(31)14-27)22(15-10-11-20(33-3)21(12-15)34-4)24(26(32)35-5)25(29)30(18)17-9-7-6-8-16(17)28/h6-12,22H,13-14,29H2,1-5H3.
What are the key properties of methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 5069588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).