3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C25H30ClNO7 — CID 51666322

IUPAC3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C25H30ClNO7/c1-7-12(3)34-25(31)19-13(4)27-16-8-11(2)18(24(30)33-6)23(29)21(16)20(19)14-9-15(26)22(28)17(10-14)32-5/h9-12,18,20,27-28H,7-8H2,1-6H3/t11-,12+,18-,20+/m1/s1
InChIKeyJKOJYISGDMYYBG-HOQKEHTJSA-N
MW491.97 g/mol
LogP4.01
Rot. Bonds6

About 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51666322) has the molecular formula C25H30ClNO7 and a molecular weight of 491.97 g/mol. Its IUPAC name is 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51666322
Molecular FormulaC25H30ClNO7
Molecular Weight491.97 g/mol
Exact Mass491.17
IUPAC Name3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C25H30ClNO7/c1-7-12(3)34-25(31)19-13(4)27-16-8-11(2)18(24(30)33-6)23(29)21(16)20(19)14-9-15(26)22(28)17(10-14)32-5/h9-12,18,20,27-28H,7-8H2,1-6H3/t11-,12+,18-,20+/m1/s1
InChIKeyJKOJYISGDMYYBG-HOQKEHTJSA-N
XLogP4.01
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-O-methyl 3-O-propan-2-yl (4R,6S,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51562436
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407136
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706607
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99735981
6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4671149
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51467113
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6S,7S)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049787
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736588
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406402
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406399
3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559496
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736011

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51666322) is 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is JKOJYISGDMYYBG-HOQKEHTJSA-N. The full InChI is InChI=1S/C25H30ClNO7/c1-7-12(3)34-25(31)19-13(4)27-16-8-11(2)18(24(30)33-6)23(29)21(16)20(19)14-9-15(26)22(28)17(10-14)32-5/h9-12,18,20,27-28H,7-8H2,1-6H3/t11-,12+,18-,20+/m1/s1.
What are the key properties of 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 491.97 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51666322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).