propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C23H29NO3S — CID 11899051

IUPACpropyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C23H29NO3S/c1-6-11-27-22(26)19-14(2)24-17-12-23(3,4)13-18(25)21(17)20(19)15-7-9-16(28-5)10-8-15/h7-10,20-21H,6,11-13H2,1-5H3/t20-,21-/m1/s1
InChIKeyZGWHKZUHSGHMJT-NHCUHLMSSA-N
MW399.56 g/mol
LogP5.18
Rot. Bonds5

About propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 11899051) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID11899051
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Namepropyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C23H29NO3S/c1-6-11-27-22(26)19-14(2)24-17-12-23(3,4)13-18(25)21(17)20(19)15-7-9-16(28-5)10-8-15/h7-10,20-21H,6,11-13H2,1-5H3/t20-,21-/m1/s1
InChIKeyZGWHKZUHSGHMJT-NHCUHLMSSA-N
XLogP5.18
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103532
pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90753838
2-phenoxyethyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089776
cyclopentyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7080026
2-phenoxyethyl (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7083852
2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7090201
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
benzyl (4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085684
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422
2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11896258
ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91224962

Frequently Asked Questions

What is the IUPAC name of propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 11899051) is propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is ZGWHKZUHSGHMJT-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-6-11-27-22(26)19-14(2)24-17-12-23(3,4)13-18(25)21(17)20(19)15-7-9-16(28-5)10-8-15/h7-10,20-21H,6,11-13H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 11899051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).