butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C30H35NO5S — CID 7898205

IUPACbutyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C30H35NO5S/c1-6-7-14-36-30(33)27-18(2)31-23-15-21(20-10-13-25(34-3)26(17-20)35-4)16-24(32)29(23)28(27)19-8-11-22(37-5)12-9-19/h8-13,17,21,27-28H,6-7,14-16H2,1-5H3/t21-,27?,28-/m1/s1
InChIKeyPRFCQUKZVJXMHA-ZPJOZCPBSA-N
MW521.68 g/mol
LogP6.34
Rot. Bonds9

About butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7898205) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7898205
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Namebutyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C30H35NO5S/c1-6-7-14-36-30(33)27-18(2)31-23-15-21(20-10-13-25(34-3)26(17-20)35-4)16-24(32)29(23)28(27)19-8-11-22(37-5)12-9-19/h8-13,17,21,27-28H,6-7,14-16H2,1-5H3/t21-,27?,28-/m1/s1
InChIKeyPRFCQUKZVJXMHA-ZPJOZCPBSA-N
XLogP6.34
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902496
butyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902335
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902316
2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910191
2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910197
2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910166
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902312
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7898222
2-ethylsulfanylethyl (4S,7R)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910161
propyl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902406
2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894707
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902467

Frequently Asked Questions

What is the IUPAC name of butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7898205) is butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is PRFCQUKZVJXMHA-ZPJOZCPBSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-6-7-14-36-30(33)27-18(2)31-23-15-21(20-10-13-25(34-3)26(17-20)35-4)16-24(32)29(23)28(27)19-8-11-22(37-5)12-9-19/h8-13,17,21,27-28H,6-7,14-16H2,1-5H3/t21-,27?,28-/m1/s1.
What are the key properties of butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 521.68 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7898205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).