cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C24H29NO3 — CID 6961360

IUPACcyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)cc2)C2C(=O)CCCC2=N1
InChIInChI=1S/C24H29NO3/c1-15-11-13-17(14-12-15)22-21(24(27)28-18-7-4-3-5-8-18)16(2)25-19-9-6-10-20(26)23(19)22/h11-14,18,22-23H,3-10H2,1-2H3/t22-,23?/m0/s1
InChIKeyCDXLIYDTMQRWQR-NQCNTLBGSA-N
MW379.50 g/mol
LogP5.05
Rot. Bonds3

About cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 6961360) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID6961360
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namecyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)cc2)C2C(=O)CCCC2=N1
InChIInChI=1S/C24H29NO3/c1-15-11-13-17(14-12-15)22-21(24(27)28-18-7-4-3-5-8-18)16(2)25-19-9-6-10-20(26)23(19)22/h11-14,18,22-23H,3-10H2,1-2H3/t22-,23?/m0/s1
InChIKeyCDXLIYDTMQRWQR-NQCNTLBGSA-N
XLogP5.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate with MolForge

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Related Compounds

cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963265
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967770
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741
(4R)-2-methyl-4-(4-methylphenyl)-N-(5-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7499749
cyclopentyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7080026
4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 90779830
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899
methyl (4R)-4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91371746
(4R)-4-(4-ethylphenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7307776
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5045436
4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 91195745

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 6961360) is cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)cc2)C2C(=O)CCCC2=N1.
What is the InChIKey of cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is CDXLIYDTMQRWQR-NQCNTLBGSA-N. The full InChI is InChI=1S/C24H29NO3/c1-15-11-13-17(14-12-15)22-21(24(27)28-18-7-4-3-5-8-18)16(2)25-19-9-6-10-20(26)23(19)22/h11-14,18,22-23H,3-10H2,1-2H3/t22-,23?/m0/s1.
What are the key properties of cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 6961360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).