N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

C28H28N4O3 — CID 153457465

IUPACN-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCOc1cc(C#N)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(NC(C)=O)c3)cc21
InChIInChI=1S/C28H28N4O3/c1-17-12-26(31-25-10-8-20(16-29)13-28(25)35-4)24-15-22(9-11-27(24)32(17)19(3)34)21-6-5-7-23(14-21)30-18(2)33/h5-11,13-15,17,26,31H,12H2,1-4H3,(H,30,33)/t17-,26+/m0/s1
InChIKeyOXDKRYKOUWFMHW-MRDQGFSESA-N
MW468.56 g/mol
LogP5.49
Rot. Bonds5

About N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (PubChem CID 153457465) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
PubChem CID153457465
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC NameN-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCOc1cc(C#N)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(NC(C)=O)c3)cc21
InChIInChI=1S/C28H28N4O3/c1-17-12-26(31-25-10-8-20(16-29)13-28(25)35-4)24-15-22(9-11-27(24)32(17)19(3)34)21-6-5-7-23(14-21)30-18(2)33/h5-11,13-15,17,26,31H,12H2,1-4H3,(H,30,33)/t17-,26+/m0/s1
InChIKeyOXDKRYKOUWFMHW-MRDQGFSESA-N
XLogP5.49
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (CID 153457465) is N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is COc1cc(C#N)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(NC(C)=O)c3)cc21.
What is the InChIKey of N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The InChIKey is OXDKRYKOUWFMHW-MRDQGFSESA-N. The full InChI is InChI=1S/C28H28N4O3/c1-17-12-26(31-25-10-8-20(16-29)13-28(25)35-4)24-15-22(9-11-27(24)32(17)19(3)34)21-6-5-7-23(14-21)30-18(2)33/h5-11,13-15,17,26,31H,12H2,1-4H3,(H,30,33)/t17-,26+/m0/s1.
What are the key properties of N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 153457465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).