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

C29H33NO6 — CID 4519982

IUPACpropan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(C2C=C3NC(C)=C(C(=O)OC(C)C)C(c4ccc(OC)c(OC)c4)C3C(=O)C2)cc1
InChIInChI=1S/C29H33NO6/c1-16(2)36-29(32)26-17(3)30-22-13-20(18-7-10-21(33-4)11-8-18)14-23(31)28(22)27(26)19-9-12-24(34-5)25(15-19)35-6/h7-13,15-16,20,27-28,30H,14H2,1-6H3
InChIKeyFVSDZDJXPDHODY-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.88
Rot. Bonds7

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

propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4519982) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4519982
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Namepropan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(C2C=C3NC(C)=C(C(=O)OC(C)C)C(c4ccc(OC)c(OC)c4)C3C(=O)C2)cc1
InChIInChI=1S/C29H33NO6/c1-16(2)36-29(32)26-17(3)30-22-13-20(18-7-10-21(33-4)11-8-18)14-23(31)28(22)27(26)19-9-12-24(34-5)25(15-19)35-6/h7-13,15-16,20,27-28,30H,14H2,1-6H3
InChIKeyFVSDZDJXPDHODY-UHFFFAOYSA-N
XLogP4.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998847
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 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4094481
2-methylpropyl 4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3488270
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754726
ethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-4-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4220492
methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754763
ethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4289319
propan-2-yl (4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037283
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(C2C=C3NC(C)=C(C(=O)OC(C)C)C(c4ccc(OC)c(OC)c4)C3C(=O)C2)cc1.
What is the InChIKey of propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FVSDZDJXPDHODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-16(2)36-29(32)26-17(3)30-22-13-20(18-7-10-21(33-4)11-8-18)14-23(31)28(22)27(26)19-9-12-24(34-5)25(15-19)35-6/h7-13,15-16,20,27-28,30H,14H2,1-6H3.
What are the key properties of propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 491.58 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4519982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).