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

C27H29NO7 — CID 51670131

IUPAC3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-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]1c1coc2ccccc2c1=O
InChIInChI=1S/C27H29NO7/c1-6-14(3)35-27(32)21-15(4)28-18-11-13(2)20(26(31)33-5)25(30)23(18)22(21)17-12-34-19-10-8-7-9-16(19)24(17)29/h7-10,12-14,20,22,28H,6,11H2,1-5H3/t13-,14-,20-,22-/m1/s1
InChIKeyVCPCJKKYEPENLL-UOSAEHAVSA-N
MW479.53 g/mol
LogP3.75
Rot. Bonds5

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

3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51670131) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51670131
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-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]1c1coc2ccccc2c1=O
InChIInChI=1S/C27H29NO7/c1-6-14(3)35-27(32)21-15(4)28-18-11-13(2)20(26(31)33-5)25(30)23(18)22(21)17-12-34-19-10-8-7-9-16(19)24(17)29/h7-10,12-14,20,22,28H,6,11H2,1-5H3/t13-,14-,20-,22-/m1/s1
InChIKeyVCPCJKKYEPENLL-UOSAEHAVSA-N
XLogP3.75
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

6-O-methyl 3-O-propyl (4R,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049328
3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28872584
3-O-butan-2-yl 6-O-methyl 2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4690018
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51560665
6-O-methyl 3-O-propan-2-yl (4S,6R,7R)-2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559637
3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7S)-2,7-dimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 100875113
3-O-[(2R)-butan-2-yl] 6-O-methyl (4S,6R,7S)-2,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99735977
6-O-methyl 3-O-propyl 2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5210741
6-O-methyl 3-O-propyl (4R,6S,7R)-2,7-dimethyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51665852
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
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(6-chloro-4-oxochromen-3-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706558
3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666454

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51670131) is 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-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]1c1coc2ccccc2c1=O.
What is the InChIKey of 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is VCPCJKKYEPENLL-UOSAEHAVSA-N. The full InChI is InChI=1S/C27H29NO7/c1-6-14(3)35-27(32)21-15(4)28-18-11-13(2)20(26(31)33-5)25(30)23(18)22(21)17-12-34-19-10-8-7-9-16(19)24(17)29/h7-10,12-14,20,22,28H,6,11H2,1-5H3/t13-,14-,20-,22-/m1/s1.
What are the key properties of 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 479.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51670131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).