propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C28H31NO5 — CID 4998847

IUPACpropan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)C)=C(C)NC3=CC(c4ccccc4)CC(=O)C32)c(OC)c1
InChIInChI=1S/C28H31NO5/c1-16(2)34-28(31)25-17(3)29-22-13-19(18-9-7-6-8-10-18)14-23(30)27(22)26(25)21-12-11-20(32-4)15-24(21)33-5/h6-13,15-16,19,26-27,29H,14H2,1-5H3
InChIKeyXWYSGGVNDLCGNF-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.87
Rot. Bonds6

About propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4998847) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4998847
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namepropan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)C)=C(C)NC3=CC(c4ccccc4)CC(=O)C32)c(OC)c1
InChIInChI=1S/C28H31NO5/c1-16(2)34-28(31)25-17(3)29-22-13-19(18-9-7-6-8-10-18)14-23(30)27(22)26(25)21-12-11-20(32-4)15-24(21)33-5/h6-13,15-16,19,26-27,29H,14H2,1-5H3
InChIKeyXWYSGGVNDLCGNF-UHFFFAOYSA-N
XLogP4.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4519982
propan-2-yl 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3617840
propan-2-yl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754099
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754778
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477
propan-2-yl 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4094481
cyclopentyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998851
propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3675845
propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4753351
methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754763
propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4751006
4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 4138377

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4998847) is propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(C2C(C(=O)OC(C)C)=C(C)NC3=CC(c4ccccc4)CC(=O)C32)c(OC)c1.
What is the InChIKey of propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is XWYSGGVNDLCGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-16(2)34-28(31)25-17(3)29-22-13-19(18-9-7-6-8-10-18)14-23(30)27(22)26(25)21-12-11-20(32-4)15-24(21)33-5/h6-13,15-16,19,26-27,29H,14H2,1-5H3.
What are the key properties of propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4998847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).