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

C28H28ClNO5 — CID 51704679

IUPAC[(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-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](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C28H28ClNO5/c1-4-15(2)35-28(32)25-16(3)30-21-10-18(17-8-6-5-7-9-17)11-22(31)27(21)26(25)19-12-23-24(13-20(19)29)34-14-33-23/h5-9,12-13,15,18,26,30H,4,10-11,14H2,1-3H3/t15-,18+,26+/m0/s1
InChIKeyBUPHCGUYSWBRJK-FMISHOMQSA-N
MW493.99 g/mol
LogP5.77
Rot. Bonds5

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

[(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51704679) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID51704679
Molecular FormulaC28H28ClNO5
Molecular Weight493.99 g/mol
Exact Mass493.17
IUPAC Name[(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-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](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C28H28ClNO5/c1-4-15(2)35-28(32)25-16(3)30-21-10-18(17-8-6-5-7-9-17)11-22(31)27(21)26(25)19-12-23-24(13-20(19)29)34-14-33-23/h5-9,12-13,15,18,26,30H,4,10-11,14H2,1-3H3/t15-,18+,26+/m0/s1
InChIKeyBUPHCGUYSWBRJK-FMISHOMQSA-N
XLogP5.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S)-butan-2-yl] (4R,7S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28648230
butan-2-yl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863387
2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3131428
2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864217
[(2R)-butan-2-yl] (4R,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707042
[(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359646
butan-2-yl 2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863540
[(2R)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51691327
[(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
[(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
cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120656
2-methoxyethyl (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121728

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51704679) is [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-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](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2.
What is the InChIKey of [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BUPHCGUYSWBRJK-FMISHOMQSA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-4-15(2)35-28(32)25-16(3)30-21-10-18(17-8-6-5-7-9-17)11-22(31)27(21)26(25)19-12-23-24(13-20(19)29)34-14-33-23/h5-9,12-13,15,18,26,30H,4,10-11,14H2,1-3H3/t15-,18+,26+/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 493.99 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (4S,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51704679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).