cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H39NO5 — CID 51561316

IUPACcyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C29H39NO5/c1-6-15-34-27-20(13-10-14-23(27)33-5)25-24(28(32)35-19-11-8-7-9-12-19)18(2)30-21-16-29(3,4)17-22(31)26(21)25/h10,13-14,19,25,30H,6-9,11-12,15-17H2,1-5H3/t25-/m1/s1
InChIKeyNDRXRLCPEOVRJJ-RUZDIDTESA-N
MW481.63 g/mol
LogP5.96
Rot. Bonds7

About cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 51561316) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID51561316
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Namecyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C29H39NO5/c1-6-15-34-27-20(13-10-14-23(27)33-5)25-24(28(32)35-19-11-8-7-9-12-19)18(2)30-21-16-29(3,4)17-22(31)26(21)25/h10,13-14,19,25,30H,6-9,11-12,15-17H2,1-5H3/t25-/m1/s1
InChIKeyNDRXRLCPEOVRJJ-RUZDIDTESA-N
XLogP5.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
propyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989536
cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2855138
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989629
methyl (4S)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982919
cyclopentyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848542
2-ethoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989527
cyclopentyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099665
cyclopentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099613
cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399163
prop-2-enyl 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848507
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981428

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 51561316) is cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NDRXRLCPEOVRJJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H39NO5/c1-6-15-34-27-20(13-10-14-23(27)33-5)25-24(28(32)35-19-11-8-7-9-12-19)18(2)30-21-16-29(3,4)17-22(31)26(21)25/h10,13-14,19,25,30H,6-9,11-12,15-17H2,1-5H3/t25-/m1/s1.
What are the key properties of cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 481.63 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S)-4-(3-methoxy-2-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 51561316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).