oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H35NO5 — CID 2966330

IUPACoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H35NO5/c1-16(2)33-19-10-8-18(9-11-19)24-23(26(30)32-15-20-7-6-12-31-20)17(3)28-21-13-27(4,5)14-22(29)25(21)24/h8-11,16,20,24,28H,6-7,12-15H2,1-5H3
InChIKeyBVUQBVLLXBQCOE-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.80
Rot. Bonds6

About oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2966330) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2966330
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Nameoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H35NO5/c1-16(2)33-19-10-8-18(9-11-19)24-23(26(30)32-15-20-7-6-12-31-20)17(3)28-21-13-27(4,5)14-22(29)25(21)24/h8-11,16,20,24,28H,6-7,12-15H2,1-5H3
InChIKeyBVUQBVLLXBQCOE-UHFFFAOYSA-N
XLogP4.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

[(2S)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037354
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1361169
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1084651
[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037136
[(2S)-oxolan-2-yl]methyl (4S)-6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1262308
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367549
[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1158277
[(2R)-oxolan-2-yl]methyl (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113307
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367622
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123445
[(2S)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367503
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073308

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2966330) is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is BVUQBVLLXBQCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-16(2)33-19-10-8-18(9-11-19)24-23(26(30)32-15-20-7-6-12-31-20)17(3)28-21-13-27(4,5)14-22(29)25(21)24/h8-11,16,20,24,28H,6-7,12-15H2,1-5H3.
What are the key properties of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2966330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).