cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C24H31NO4 — CID 654928

IUPACcyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C24H31NO4/c1-14-10-11-19(28-14)22-20(23(27)29-16-8-6-5-7-9-16)15(2)25-17-12-24(3,4)13-18(26)21(17)22/h10-11,16,22,25H,5-9,12-13H2,1-4H3
InChIKeyBXDZOFTWWWREQO-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.07
Rot. Bonds3

About cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 654928) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID654928
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namecyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C24H31NO4/c1-14-10-11-19(28-14)22-20(23(27)29-16-8-6-5-7-9-16)15(2)25-17-12-24(3,4)13-18(26)21(17)22/h10-11,16,22,25H,5-9,12-13H2,1-4H3
InChIKeyBXDZOFTWWWREQO-UHFFFAOYSA-N
XLogP5.07
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 654928) is cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is BXDZOFTWWWREQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-14-10-11-19(28-14)22-20(23(27)29-16-8-6-5-7-9-16)15(2)25-17-12-24(3,4)13-18(26)21(17)22/h10-11,16,22,25H,5-9,12-13H2,1-4H3.
What are the key properties of cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 654928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).