2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C26H29NO5S — CID 6963238

IUPAC2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3C[C@@H](c4cccs4)CC(=O)[C@@H]32)ccc1O
InChIInChI=1S/C26H29NO5S/c1-14(2)13-32-26(30)23-15(3)27-18-10-17(22-6-5-9-33-22)11-20(29)25(18)24(23)16-7-8-19(28)21(12-16)31-4/h5-9,12,14,17,24-25,28H,10-11,13H2,1-4H3/t17-,24-,25-/m1/s1
InChIKeyKUINNAJFTUEDCE-LJXNEXSDSA-N
MW467.59 g/mol
LogP5.24
Rot. Bonds6

About 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 6963238) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID6963238
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3C[C@@H](c4cccs4)CC(=O)[C@@H]32)ccc1O
InChIInChI=1S/C26H29NO5S/c1-14(2)13-32-26(30)23-15(3)27-18-10-17(22-6-5-9-33-22)11-20(29)25(18)24(23)16-7-8-19(28)21(12-16)31-4/h5-9,12,14,17,24-25,28H,10-11,13H2,1-4H3/t17-,24-,25-/m1/s1
InChIKeyKUINNAJFTUEDCE-LJXNEXSDSA-N
XLogP5.24
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate with MolForge

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Related Compounds

benzyl (4S,4aS,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963255
ethyl (4R,4aS,7S)-4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7356258
ethyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3675847
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910106
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910093
2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910033
2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7084398
benzyl (4R,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090383
2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2919776
2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7909996
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7102428
propan-2-yl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3632044

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 6963238) is 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3C[C@@H](c4cccs4)CC(=O)[C@@H]32)ccc1O.
What is the InChIKey of 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is KUINNAJFTUEDCE-LJXNEXSDSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-14(2)13-32-26(30)23-15(3)27-18-10-17(22-6-5-9-33-22)11-20(29)25(18)24(23)16-7-8-19(28)21(12-16)31-4/h5-9,12,14,17,24-25,28H,10-11,13H2,1-4H3/t17-,24-,25-/m1/s1.
What are the key properties of 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 6963238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).