methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C28H32N2O3 — CID 7083067

IUPACmethyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](c4ccccc4)CC(=O)C32)cc1
InChIInChI=1S/C28H32N2O3/c1-5-30(6-2)22-14-12-20(13-15-22)26-25(28(32)33-4)18(3)29-23-16-21(17-24(31)27(23)26)19-10-8-7-9-11-19/h7-15,21,26-27H,5-6,16-17H2,1-4H3/t21-,26+,27?/m1/s1
InChIKeyBCFYEZAQBQKOHO-AWDXVTQCSA-N
MW444.58 g/mol
LogP5.28
Rot. Bonds6

About methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7083067) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7083067
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Namemethyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](c4ccccc4)CC(=O)C32)cc1
InChIInChI=1S/C28H32N2O3/c1-5-30(6-2)22-14-12-20(13-15-22)26-25(28(32)33-4)18(3)29-23-16-21(17-24(31)27(23)26)19-10-8-7-9-11-19/h7-15,21,26-27H,5-6,16-17H2,1-4H3/t21-,26+,27?/m1/s1
InChIKeyBCFYEZAQBQKOHO-AWDXVTQCSA-N
XLogP5.28
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7084398
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7182239
methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089929
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
benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090445
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
benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91451622
2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91025195
ethyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902538
2-phenoxyethyl (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7083852
5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 74725168

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7083067) is methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](c4ccccc4)CC(=O)C32)cc1.
What is the InChIKey of methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is BCFYEZAQBQKOHO-AWDXVTQCSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-5-30(6-2)22-14-12-20(13-15-22)26-25(28(32)33-4)18(3)29-23-16-21(17-24(31)27(23)26)19-10-8-7-9-11-19/h7-15,21,26-27H,5-6,16-17H2,1-4H3/t21-,26+,27?/m1/s1.
What are the key properties of methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7083067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).