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

C28H31NO6 — CID 7090009

IUPAC(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C28H31NO6/c1-16-24(27(32)35-15-17-6-9-19(33-4)10-7-17)25(18-8-11-21(30)23(12-18)34-5)26-20(29-16)13-28(2,3)14-22(26)31/h6-12,24-25,30H,13-15H2,1-5H3/t24?,25-/m1/s1
InChIKeyGDZSTPAHEOAKEE-WUBHUQEYSA-N
MW477.56 g/mol
LogP4.97
Rot. Bonds6

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

(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7090009) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7090009
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C28H31NO6/c1-16-24(27(32)35-15-17-6-9-19(33-4)10-7-17)25(18-8-11-21(30)23(12-18)34-5)26-20(29-16)13-28(2,3)14-22(26)31/h6-12,24-25,30H,13-15H2,1-5H3/t24?,25-/m1/s1
InChIKeyGDZSTPAHEOAKEE-WUBHUQEYSA-N
XLogP4.97
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenoxyethyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089754
benzyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961404
benzyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969188
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966457
2-phenylethyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967744
(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089986
(4-methoxyphenyl)methyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089948
propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960235
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
cyclopentyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966933
benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 134716085
butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086078

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7090009) is (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is COc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is GDZSTPAHEOAKEE-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-16-24(27(32)35-15-17-6-9-19(33-4)10-7-17)25(18-8-11-21(30)23(12-18)34-5)26-20(29-16)13-28(2,3)14-22(26)31/h6-12,24-25,30H,13-15H2,1-5H3/t24?,25-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7090009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).