[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H32ClNO5 — CID 6548497

IUPAC[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C29H32ClNO5/c1-6-16(2)36-29(33)25-17(3)31-22-14-19(18-10-12-20(30)13-11-18)15-23(32)27(22)26(25)21-8-7-9-24(34-4)28(21)35-5/h7-13,16,19,26,31H,6,14-15H2,1-5H3/t16-,19+,26+/m1/s1
InChIKeyAKAYTSNDHHNYMC-RUHBRDOYSA-N
MW510.03 g/mol
LogP6.06
Rot. Bonds7

About [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 6548497) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID6548497
Molecular FormulaC29H32ClNO5
Molecular Weight510.03 g/mol
Exact Mass509.20
IUPAC Name[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C29H32ClNO5/c1-6-16(2)36-29(33)25-17(3)31-22-14-19(18-10-12-20(30)13-11-18)15-23(32)27(22)26(25)21-8-7-9-24(34-4)28(21)35-5/h7-13,16,19,26,31H,6,14-15H2,1-5H3/t16-,19+,26+/m1/s1
InChIKeyAKAYTSNDHHNYMC-RUHBRDOYSA-N
XLogP6.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361390
[(2R)-butan-2-yl] (4S,7R)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667203
[(2S)-butan-2-yl] (4R,7R)-4-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667170
[(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5431480
propan-2-yl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1016904
[(2R)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707025
[(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667213
[(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707037
propan-2-yl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5188209
[(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359658
propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864410
[(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399341

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 6548497) is [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is AKAYTSNDHHNYMC-RUHBRDOYSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-6-16(2)36-29(33)25-17(3)31-22-14-19(18-10-12-20(30)13-11-18)15-23(32)27(22)26(25)21-8-7-9-24(34-4)28(21)35-5/h7-13,16,19,26,31H,6,14-15H2,1-5H3/t16-,19+,26+/m1/s1.
What are the key properties of [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 510.03 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 6548497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).