methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate

C23H24N4O3 — CID 135141802

IUPACmethyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cnc[nH]4)cc32)cc1
InChIInChI=1S/C23H24N4O3/c1-14-10-20(26-18-7-4-16(5-8-18)23(29)30-3)19-11-17(21-12-24-13-25-21)6-9-22(19)27(14)15(2)28/h4-9,11-14,20,26H,10H2,1-3H3,(H,24,25)/t14-,20+/m0/s1
InChIKeyWRWUPVVJYSZPFE-VBKZILBWSA-N
MW404.47 g/mol
LogP4.16
Rot. Bonds4

About methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate

methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate (PubChem CID 135141802) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
PubChem CID135141802
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Namemethyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cnc[nH]4)cc32)cc1
InChIInChI=1S/C23H24N4O3/c1-14-10-20(26-18-7-4-16(5-8-18)23(29)30-3)19-11-17(21-12-24-13-25-21)6-9-22(19)27(14)15(2)28/h4-9,11-14,20,26H,10H2,1-3H3,(H,24,25)/t14-,20+/m0/s1
InChIKeyWRWUPVVJYSZPFE-VBKZILBWSA-N
XLogP4.16
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate (CID 135141802) is methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate is COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cnc[nH]4)cc32)cc1.
What is the InChIKey of methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?
The InChIKey is WRWUPVVJYSZPFE-VBKZILBWSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14-10-20(26-18-7-4-16(5-8-18)23(29)30-3)19-11-17(21-12-24-13-25-21)6-9-22(19)27(14)15(2)28/h4-9,11-14,20,26H,10H2,1-3H3,(H,24,25)/t14-,20+/m0/s1.
What are the key properties of methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?
methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate has a molecular weight of 404.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 135141802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).