(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C30H29NO6 — CID 1084644

IUPAC(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C30H29NO6/c1-17-25(29(34)37-15-18-9-11-19(35-4)12-10-18)26(27-22(31-17)13-30(2,3)14-23(27)32)21-16-36-24-8-6-5-7-20(24)28(21)33/h5-12,16,26,31H,13-15H2,1-4H3/t26-/m0/s1
InChIKeyXTSKSCGALPXUKH-SANMLTNESA-N
MW499.56 g/mol
LogP5.15
Rot. Bonds5

About (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1084644) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1084644
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C30H29NO6/c1-17-25(29(34)37-15-18-9-11-19(35-4)12-10-18)26(27-22(31-17)13-30(2,3)14-23(27)32)21-16-36-24-8-6-5-7-20(24)28(21)33/h5-12,16,26,31H,13-15H2,1-4H3/t26-/m0/s1
InChIKeyXTSKSCGALPXUKH-SANMLTNESA-N
XLogP5.15
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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 (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084637
ethyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123543
cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2916577
benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3092006
benzyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103047
(4-methoxyphenyl)methyl (4R)-4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123181
benzyl (4S)-4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354158
benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1106970
benzyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103058
benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1105072
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103056

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1084644) is (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is XTSKSCGALPXUKH-SANMLTNESA-N. The full InChI is InChI=1S/C30H29NO6/c1-17-25(29(34)37-15-18-9-11-19(35-4)12-10-18)26(27-22(31-17)13-30(2,3)14-23(27)32)21-16-36-24-8-6-5-7-20(24)28(21)33/h5-12,16,26,31H,13-15H2,1-4H3/t26-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1084644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).