[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C25H31NO5 — CID 7090090

IUPAC[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)N=C2CCCC(=O)C21
InChIInChI=1S/C25H31NO5/c1-3-13-30-21-12-5-4-9-18(21)23-22(25(28)31-15-17-8-7-14-29-17)16(2)26-19-10-6-11-20(27)24(19)23/h4-5,9,12,17,23-24H,3,6-8,10-11,13-15H2,1-2H3/t17-,23-,24?/m0/s1
InChIKeyRQVASRMPRDEZEZ-NVQCTNQPSA-N
MW425.53 g/mol
LogP4.38
Rot. Bonds7

About [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7090090) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7090090
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)N=C2CCCC(=O)C21
InChIInChI=1S/C25H31NO5/c1-3-13-30-21-12-5-4-9-18(21)23-22(25(28)31-15-17-8-7-14-29-17)16(2)26-19-10-6-11-20(27)24(19)23/h4-5,9,12,17,23-24H,3,6-8,10-11,13-15H2,1-2H3/t17-,23-,24?/m0/s1
InChIKeyRQVASRMPRDEZEZ-NVQCTNQPSA-N
XLogP4.38
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089743
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6960297
oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855172
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967770
butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11899409
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510
propan-2-yl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91513339
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2167772
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085
[(2R)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359457

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7090090) is [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)N=C2CCCC(=O)C21.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is RQVASRMPRDEZEZ-NVQCTNQPSA-N. The full InChI is InChI=1S/C25H31NO5/c1-3-13-30-21-12-5-4-9-18(21)23-22(25(28)31-15-17-8-7-14-29-17)16(2)26-19-10-6-11-20(27)24(19)23/h4-5,9,12,17,23-24H,3,6-8,10-11,13-15H2,1-2H3/t17-,23-,24?/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7090090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).