methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H31NO6 — CID 1017017

IUPACmethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H31NO6/c1-19-29(32(35)38-4)30(21-9-8-12-24(15-21)39-23-10-6-5-7-11-23)31-25(33-19)16-22(17-26(31)34)20-13-14-27(36-2)28(18-20)37-3/h5-15,18,22,30,33H,16-17H2,1-4H3/t22-,30+/m1/s1
InChIKeyTVLKHBHGDUHJNK-RCRUUEGKSA-N
MW525.60 g/mol
LogP6.03
Rot. Bonds7

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

methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1017017) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1017017
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Namemethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H31NO6/c1-19-29(32(35)38-4)30(21-9-8-12-24(15-21)39-23-10-6-5-7-11-23)31-25(33-19)16-22(17-26(31)34)20-13-14-27(36-2)28(18-20)37-3/h5-15,18,22,30,33H,16-17H2,1-4H3/t22-,30+/m1/s1
InChIKeyTVLKHBHGDUHJNK-RCRUUEGKSA-N
XLogP6.03
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1016880
methyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138051
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995466
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138791
methyl (4S,7S)-4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113071
methyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995633
2-methoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182348
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125034
methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043628
methyl (4S,7S)-4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1017233
methyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125019
2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122717

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1017017) is methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is TVLKHBHGDUHJNK-RCRUUEGKSA-N. The full InChI is InChI=1S/C32H31NO6/c1-19-29(32(35)38-4)30(21-9-8-12-24(15-21)39-23-10-6-5-7-11-23)31-25(33-19)16-22(17-26(31)34)20-13-14-27(36-2)28(18-20)37-3/h5-15,18,22,30,33H,16-17H2,1-4H3/t22-,30+/m1/s1.
What are the key properties of methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1017017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).