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

C27H29NO7 — CID 51560665

IUPAC6-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
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C27H29NO7/c1-12(2)35-27(32)21-15(5)28-18-10-14(4)20(26(31)33-6)25(30)23(18)22(21)17-11-34-19-8-7-13(3)9-16(19)24(17)29/h7-9,11-12,14,20,22,28H,10H2,1-6H3/t14-,20+,22-/m0/s1
InChIKeyAFCKCJOWUTULEM-OTPBECDQSA-N
MW479.53 g/mol
LogP3.67
Rot. Bonds4

About 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

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 (PubChem CID 51560665) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID51560665
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name6-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
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C27H29NO7/c1-12(2)35-27(32)21-15(5)28-18-10-14(4)20(26(31)33-6)25(30)23(18)22(21)17-11-34-19-8-7-13(3)9-16(19)24(17)29/h7-9,11-12,14,20,22,28H,10H2,1-6H3/t14-,20+,22-/m0/s1
InChIKeyAFCKCJOWUTULEM-OTPBECDQSA-N
XLogP3.67
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(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
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
6-O-methyl 3-O-propan-2-yl (4R,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6554452
6-O-methyl 3-O-propan-2-yl (4R,6S,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 27696669
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
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
6-O-methyl 3-O-propan-2-yl 4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2960509
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094769
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98260353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccc(C)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is AFCKCJOWUTULEM-OTPBECDQSA-N. The full InChI is InChI=1S/C27H29NO7/c1-12(2)35-27(32)21-15(5)28-18-10-14(4)20(26(31)33-6)25(30)23(18)22(21)17-11-34-19-8-7-13(3)9-16(19)24(17)29/h7-9,11-12,14,20,22,28H,10H2,1-6H3/t14-,20+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 479.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51560665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).