methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate

C29H31N3O5 — CID 135124873

IUPACmethyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c(OC)c1
InChIInChI=1S/C29H31N3O5/c1-17-13-26(31-25-11-9-22(29(35)37-5)16-28(25)36-4)24-15-21(10-12-27(24)32(17)19(3)34)20-7-6-8-23(14-20)30-18(2)33/h6-12,14-17,26,31H,13H2,1-5H3,(H,30,33)/t17-,26+/m0/s1
InChIKeyXXPOKKCYBCZNGL-MRDQGFSESA-N
MW501.58 g/mol
LogP5.41
Rot. Bonds6

About methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate

methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate (PubChem CID 135124873) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate
PubChem CID135124873
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Namemethyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c(OC)c1
InChIInChI=1S/C29H31N3O5/c1-17-13-26(31-25-11-9-22(29(35)37-5)16-28(25)36-4)24-15-21(10-12-27(24)32(17)19(3)34)20-7-6-8-23(14-20)30-18(2)33/h6-12,14-17,26,31H,13H2,1-5H3,(H,30,33)/t17-,26+/m0/s1
InChIKeyXXPOKKCYBCZNGL-MRDQGFSESA-N
XLogP5.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate (CID 135124873) is methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate is COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)c(OC)c1.
What is the InChIKey of methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate?
The InChIKey is XXPOKKCYBCZNGL-MRDQGFSESA-N. The full InChI is InChI=1S/C29H31N3O5/c1-17-13-26(31-25-11-9-22(29(35)37-5)16-28(25)36-4)24-15-21(10-12-27(24)32(17)19(3)34)20-7-6-8-23(14-20)30-18(2)33/h6-12,14-17,26,31H,13H2,1-5H3,(H,30,33)/t17-,26+/m0/s1.
What are the key properties of methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate?
methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate has a molecular weight of 501.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methoxybenzoate is sourced from PubChem (CID 135124873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).