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

C24H31NO5 — CID 7087031

IUPACpropan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3CCCC(=O)C32)cc1OC
InChIInChI=1S/C24H31NO5/c1-6-12-29-19-11-10-16(13-20(19)28-5)22-21(24(27)30-14(2)3)15(4)25-17-8-7-9-18(26)23(17)22/h10-11,13-14,22-23H,6-9,12H2,1-5H3/t22-,23?/m0/s1
InChIKeyYCHYYQPTAVDAAL-NQCNTLBGSA-N
MW413.51 g/mol
LogP4.62
Rot. Bonds7

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

propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7087031) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7087031
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namepropan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3CCCC(=O)C32)cc1OC
InChIInChI=1S/C24H31NO5/c1-6-12-29-19-11-10-16(13-20(19)28-5)22-21(24(27)30-14(2)3)15(4)25-17-8-7-9-18(26)23(17)22/h10-11,13-14,22-23H,6-9,12H2,1-5H3/t22-,23?/m0/s1
InChIKeyYCHYYQPTAVDAAL-NQCNTLBGSA-N
XLogP4.62
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085979
propyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91053175
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6981903
propan-2-yl (4R,4aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963200
[(2S)-butan-2-yl] (4S,7R)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090227
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
methyl (4S,7R)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089866
benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902548
2-phenylethyl (4R,7R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089887
2-phenylethyl (4R,7S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089885
prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089067
propan-2-yl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91513339

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7087031) is propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3CCCC(=O)C32)cc1OC.
What is the InChIKey of propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is YCHYYQPTAVDAAL-NQCNTLBGSA-N. The full InChI is InChI=1S/C24H31NO5/c1-6-12-29-19-11-10-16(13-20(19)28-5)22-21(24(27)30-14(2)3)15(4)25-17-8-7-9-18(26)23(17)22/h10-11,13-14,22-23H,6-9,12H2,1-5H3/t22-,23?/m0/s1.
What are the key properties of propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7087031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).