propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C23H29NO3 — CID 6961422

IUPACpropan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)C2C(=O)CC(C)(C)CC2=N1
InChIInChI=1S/C23H29NO3/c1-13(2)27-22(26)19-15(4)24-17-11-23(5,6)12-18(25)21(17)20(19)16-9-7-14(3)8-10-16/h7-10,13,20-21H,11-12H2,1-6H3/t20-,21?/m0/s1
InChIKeyHOVOLFDUNCUGES-BGERDNNASA-N
MW367.49 g/mol
LogP4.76
Rot. Bonds3

About propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6961422) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6961422
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Namepropan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)C2C(=O)CC(C)(C)CC2=N1
InChIInChI=1S/C23H29NO3/c1-13(2)27-22(26)19-15(4)24-17-11-23(5,6)12-18(25)21(17)20(19)16-9-7-14(3)8-10-16/h7-10,13,20-21H,11-12H2,1-6H3/t20-,21?/m0/s1
InChIKeyHOVOLFDUNCUGES-BGERDNNASA-N
XLogP4.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085979
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
(4R)-2,7,7-trimethyl-4-(4-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7309156
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11899051
2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103532
benzyl (4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085684
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103338
(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
(10S)-7,7-dimethyl-10-(4-methylphenyl)-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7064451

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 6961422) is propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)C2C(=O)CC(C)(C)CC2=N1.
What is the InChIKey of propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HOVOLFDUNCUGES-BGERDNNASA-N. The full InChI is InChI=1S/C23H29NO3/c1-13(2)27-22(26)19-15(4)24-17-11-23(5,6)12-18(25)21(17)20(19)16-9-7-14(3)8-10-16/h7-10,13,20-21H,11-12H2,1-6H3/t20-,21?/m0/s1.
What are the key properties of propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6961422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).