methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C24H25NO4S — CID 6965958

IUPACmethyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2C[C@H](c3cccc(OC)c3)CC(=O)C2[C@H]1c1ccc(C)s1
InChIInChI=1S/C24H25NO4S/c1-13-8-9-20(30-13)23-21(24(27)29-4)14(2)25-18-11-16(12-19(26)22(18)23)15-6-5-7-17(10-15)28-3/h5-10,16,22-23H,11-12H2,1-4H3/t16-,22?,23-/m0/s1
InChIKeyDLNBLYKVCDAODC-GDTQQENISA-N
MW423.53 g/mol
LogP4.81
Rot. Bonds4

About methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 6965958) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID6965958
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Namemethyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2C[C@H](c3cccc(OC)c3)CC(=O)C2[C@H]1c1ccc(C)s1
InChIInChI=1S/C24H25NO4S/c1-13-8-9-20(30-13)23-21(24(27)29-4)14(2)25-18-11-16(12-19(26)22(18)23)15-6-5-7-17(10-15)28-3/h5-10,16,22-23H,11-12H2,1-4H3/t16-,22?,23-/m0/s1
InChIKeyDLNBLYKVCDAODC-GDTQQENISA-N
XLogP4.81
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7182239
4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 91195745
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7083067
cyclohexyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910112
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,7S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7909937
methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089929
9-(3-methoxyphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2936428
benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090445

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 6965958) is methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is COC(=O)C1=C(C)N=C2C[C@H](c3cccc(OC)c3)CC(=O)C2[C@H]1c1ccc(C)s1.
What is the InChIKey of methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is DLNBLYKVCDAODC-GDTQQENISA-N. The full InChI is InChI=1S/C24H25NO4S/c1-13-8-9-20(30-13)23-21(24(27)29-4)14(2)25-18-11-16(12-19(26)22(18)23)15-6-5-7-17(10-15)28-3/h5-10,16,22-23H,11-12H2,1-4H3/t16-,22?,23-/m0/s1.
What are the key properties of methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 6965958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).