ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C18H27NO3 — CID 91224962

IUPACethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCC1C(C(=O)OCC)=C(C)N=C2CC(C)(C)CC(=O)C21
InChIInChI=1S/C18H27NO3/c1-6-8-12-15(17(21)22-7-2)11(3)19-13-9-18(4,5)10-14(20)16(12)13/h12,16H,6-10H2,1-5H3
InChIKeyQNABQVUDEAHVIV-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 91224962) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID91224962
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nameethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCC1C(C(=O)OCC)=C(C)N=C2CC(C)(C)CC(=O)C21
InChIInChI=1S/C18H27NO3/c1-6-8-12-15(17(21)22-7-2)11(3)19-13-9-18(4,5)10-14(20)16(12)13/h12,16H,6-10H2,1-5H3
InChIKeyQNABQVUDEAHVIV-UHFFFAOYSA-N
XLogP3.70
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510
propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11899051
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90796881
ethyl (4R,4aR)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321599
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567
2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103532
benzyl (4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085684
pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90753838
ethyl 2-(2-aminoethoxymethyl)-4-cyclopentyl-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91115567
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3-thiazol-4-yl)-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90715480
2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11896258

Frequently Asked Questions

What is the IUPAC name of ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 91224962) is ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCCC1C(C(=O)OCC)=C(C)N=C2CC(C)(C)CC(=O)C21.
What is the InChIKey of ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is QNABQVUDEAHVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-6-8-12-15(17(21)22-7-2)11(3)19-13-9-18(4,5)10-14(20)16(12)13/h12,16H,6-10H2,1-5H3.
What are the key properties of ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 91224962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).