cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C25H31NO5 — CID 5069490

IUPACcyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cccc(OC)c2OC)C1C(=O)OC1CCCCC1
InChIInChI=1S/C25H31NO5/c1-15-21(25(28)31-16-9-5-4-6-10-16)22(23-18(26-15)12-8-13-19(23)27)17-11-7-14-20(29-2)24(17)30-3/h7,11,14,16,21-22,26H,1,4-6,8-10,12-13H2,2-3H3
InChIKeyWQBNCVYPWHKQND-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.40
Rot. Bonds5

About cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 5069490) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID5069490
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namecyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2cccc(OC)c2OC)C1C(=O)OC1CCCCC1
InChIInChI=1S/C25H31NO5/c1-15-21(25(28)31-16-9-5-4-6-10-16)22(23-18(26-15)12-8-13-19(23)27)17-11-7-14-20(29-2)24(17)30-3/h7,11,14,16,21-22,26H,1,4-6,8-10,12-13H2,2-3H3
InChIKeyWQBNCVYPWHKQND-UHFFFAOYSA-N
XLogP4.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Related Compounds

benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3314774
cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3487949
cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4208556
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
cyclohexyl 4-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5082562
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961386
cyclohexyl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(3-methylphenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4747857
cyclohexyl 7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749251
cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6964572
ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5170817
(9S)-9-(2,3-dimethoxyphenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879316

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 5069490) is cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2cccc(OC)c2OC)C1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is WQBNCVYPWHKQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-15-21(25(28)31-16-9-5-4-6-10-16)22(23-18(26-15)12-8-13-19(23)27)17-11-7-14-20(29-2)24(17)30-3/h7,11,14,16,21-22,26H,1,4-6,8-10,12-13H2,2-3H3.
What are the key properties of cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 5069490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).