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

C27H28ClNO4 — CID 7089929

IUPACmethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc1
InChIInChI=1S/C27H28ClNO4/c1-4-13-33-21-11-7-18(8-12-21)25-24(27(31)32-3)16(2)29-22-14-19(15-23(30)26(22)25)17-5-9-20(28)10-6-17/h5-12,19,25-26H,4,13-15H2,1-3H3/t19-,25-,26?/m0/s1
InChIKeyUDKMEGQIWCZOND-KPPKKOGNSA-N
MW465.98 g/mol
LogP5.88
Rot. Bonds6

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

methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7089929) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7089929
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Namemethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc1
InChIInChI=1S/C27H28ClNO4/c1-4-13-33-21-11-7-18(8-12-21)25-24(27(31)32-3)16(2)29-22-14-19(15-23(30)26(22)25)17-5-9-20(28)10-6-17/h5-12,19,25-26H,4,13-15H2,1-3H3/t19-,25-,26?/m0/s1
InChIKeyUDKMEGQIWCZOND-KPPKKOGNSA-N
XLogP5.88
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7182239
ethyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902538
methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910077
[(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,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7083067
methyl (4S,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902388
methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910111
methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910108
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
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

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7089929) is methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc1.
What is the InChIKey of methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is UDKMEGQIWCZOND-KPPKKOGNSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-4-13-33-21-11-7-18(8-12-21)25-24(27(31)32-3)16(2)29-22-14-19(15-23(30)26(22)25)17-5-9-20(28)10-6-17/h5-12,19,25-26H,4,13-15H2,1-3H3/t19-,25-,26?/m0/s1.
What are the key properties of methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7089929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).