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

C25H31NO4 — CID 6967770

IUPACcyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)N=C2CCCC(=O)C21
InChIInChI=1S/C25H31NO4/c1-3-29-21-15-8-7-12-18(21)23-22(25(28)30-17-10-5-4-6-11-17)16(2)26-19-13-9-14-20(27)24(19)23/h7-8,12,15,17,23-24H,3-6,9-11,13-14H2,1-2H3/t23-,24?/m1/s1
InChIKeyNGXRVEPRAVOUJN-MIHMCVIASA-N
MW409.53 g/mol
LogP5.14
Rot. Bonds5

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

cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 6967770) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID6967770
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namecyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)N=C2CCCC(=O)C21
InChIInChI=1S/C25H31NO4/c1-3-29-21-15-8-7-12-18(21)23-22(25(28)30-17-10-5-4-6-11-17)16(2)26-19-13-9-14-20(27)24(19)23/h7-8,12,15,17,23-24H,3-6,9-11,13-14H2,1-2H3/t23-,24?/m1/s1
InChIKeyNGXRVEPRAVOUJN-MIHMCVIASA-N
XLogP5.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6961360
cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963265
methyl (4R)-4-(2-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7426711
2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089743
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090090
cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759
butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11899409
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510
methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7447154
propyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91053175
cyclohexyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1412912

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 6967770) is cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)N=C2CCCC(=O)C21.
What is the InChIKey of cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is NGXRVEPRAVOUJN-MIHMCVIASA-N. The full InChI is InChI=1S/C25H31NO4/c1-3-29-21-15-8-7-12-18(21)23-22(25(28)30-17-10-5-4-6-11-17)16(2)26-19-13-9-14-20(27)24(19)23/h7-8,12,15,17,23-24H,3-6,9-11,13-14H2,1-2H3/t23-,24?/m1/s1.
What are the key properties of cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 6967770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).