(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H25NO6 — CID 1084637

IUPAC(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C28H25NO6/c1-16-24(28(32)35-14-17-10-12-18(33-2)13-11-17)25(26-21(29-16)7-5-8-22(26)30)20-15-34-23-9-4-3-6-19(23)27(20)31/h3-4,6,9-13,15,25,29H,5,7-8,14H2,1-2H3/t25-/m1/s1
InChIKeyODRBDLPOUFUZLK-RUZDIDTESA-N
MW471.51 g/mol
LogP4.51
Rot. Bonds5

About (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1084637) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1084637
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C28H25NO6/c1-16-24(28(32)35-14-17-10-12-18(33-2)13-11-17)25(26-21(29-16)7-5-8-22(26)30)20-15-34-23-9-4-3-6-19(23)27(20)31/h3-4,6,9-13,15,25,29H,5,7-8,14H2,1-2H3/t25-/m1/s1
InChIKeyODRBDLPOUFUZLK-RUZDIDTESA-N
XLogP4.51
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1084644
(4-methoxyphenyl)methyl (4R)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360143
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084640
(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1351501
(4-methoxyphenyl)methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864019
(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007521
(4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123294
(4-methoxyphenyl)methyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863530
ethyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123543
(4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123230
(4-methoxyphenyl)methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073306
benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105921

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1084637) is (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ODRBDLPOUFUZLK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25NO6/c1-16-24(28(32)35-14-17-10-12-18(33-2)13-11-17)25(26-21(29-16)7-5-8-22(26)30)20-15-34-23-9-4-3-6-19(23)27(20)31/h3-4,6,9-13,15,25,29H,5,7-8,14H2,1-2H3/t25-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1084637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).