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

C27H35NO7 — CID 29049787

IUPAC3-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
SMILESCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC
InChIInChI=1S/C27H35NO7/c1-8-15(4)35-27(31)22-16(5)28-18-12-14(3)21(26(30)33-7)25(29)24(18)23(22)17-10-11-19(34-9-2)20(13-17)32-6/h10-11,13-15,21,23,28H,8-9,12H2,1-7H3/t14-,15-,21-,23+/m0/s1
InChIKeyWEZMTGIXTGJHGJ-ZRQBBWCYSA-N
MW485.58 g/mol
LogP4.05
Rot. Bonds8

About 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

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 (PubChem CID 29049787) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID29049787
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name3-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
SMILESCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC
InChIInChI=1S/C27H35NO7/c1-8-15(4)35-27(31)22-16(5)28-18-12-14(3)21(26(30)33-7)25(29)24(18)23(22)17-10-11-19(34-9-2)20(13-17)32-6/h10-11,13-15,21,23,28H,8-9,12H2,1-7H3/t14-,15-,21-,23+/m0/s1
InChIKeyWEZMTGIXTGJHGJ-ZRQBBWCYSA-N
XLogP4.05
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
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 (4S,6S,7S)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 (4S,6S,7R)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406601
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
6-O-methyl 3-O-propan-2-yl (4S,6R,7R)-4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407064
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-[(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
3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666288
3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51502405
6-O-methyl 3-O-propyl 4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322585
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
3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28701079
3-O-ethyl 6-O-methyl 4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC.
What is the InChIKey of 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?
The InChIKey is WEZMTGIXTGJHGJ-ZRQBBWCYSA-N. The full InChI is InChI=1S/C27H35NO7/c1-8-15(4)35-27(31)22-16(5)28-18-12-14(3)21(26(30)33-7)25(29)24(18)23(22)17-10-11-19(34-9-2)20(13-17)32-6/h10-11,13-15,21,23,28H,8-9,12H2,1-7H3/t14-,15-,21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 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 (4S,6S,7S)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29049787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).