(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C33H33NO6 — CID 7089986

IUPAC(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CCC3)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H33NO6/c1-21-30(33(36)40-20-23-12-15-25(37-2)16-13-23)31(32-26(34-21)10-7-11-27(32)35)24-14-17-28(29(18-24)38-3)39-19-22-8-5-4-6-9-22/h4-6,8-9,12-18,30-31H,7,10-11,19-20H2,1-3H3/t30?,31-/m0/s1
InChIKeyASURITXXJQPUHE-FLDQDSGZSA-N
MW539.63 g/mol
LogP6.21
Rot. Bonds9

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

(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089986) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7089986
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Name(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CCC3)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H33NO6/c1-21-30(33(36)40-20-23-12-15-25(37-2)16-13-23)31(32-26(34-21)10-7-11-27(32)35)24-14-17-28(29(18-24)38-3)39-19-22-8-5-4-6-9-22/h4-6,8-9,12-18,30-31H,7,10-11,19-20H2,1-3H3/t30?,31-/m0/s1
InChIKeyASURITXXJQPUHE-FLDQDSGZSA-N
XLogP6.21
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961494
methyl (4R,7R)-7-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089994
2-phenoxyethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089667
(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089920
benzyl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967961
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966457
benzyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088047
butyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087287
methyl (4R,7S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088286
2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968644
benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6981498

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089986) is (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CCC3)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ASURITXXJQPUHE-FLDQDSGZSA-N. The full InChI is InChI=1S/C33H33NO6/c1-21-30(33(36)40-20-23-12-15-25(37-2)16-13-23)31(32-26(34-21)10-7-11-27(32)35)24-14-17-28(29(18-24)38-3)39-19-22-8-5-4-6-9-22/h4-6,8-9,12-18,30-31H,7,10-11,19-20H2,1-3H3/t30?,31-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).