1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone

C27H28N2O2 — CID 90364431

IUPAC1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C)cc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C27H28N2O2/c1-17-5-12-24(13-6-17)28-26-15-18(2)29(20(4)31)27-14-11-23(16-25(26)27)22-9-7-21(8-10-22)19(3)30/h5-14,16,18,26,28H,15H2,1-4H3/t18-,26+/m0/s1
InChIKeyAJPQMYPPLNJGGL-HFJWLAOPSA-N
MW412.53 g/mol
LogP6.16
Rot. Bonds4

About 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone

1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone (PubChem CID 90364431) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
PubChem CID90364431
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C)cc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C27H28N2O2/c1-17-5-12-24(13-6-17)28-26-15-18(2)29(20(4)31)27-14-11-23(16-25(26)27)22-9-7-21(8-10-22)19(3)30/h5-14,16,18,26,28H,15H2,1-4H3/t18-,26+/m0/s1
InChIKeyAJPQMYPPLNJGGL-HFJWLAOPSA-N
XLogP6.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone (CID 90364431) is 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C)cc2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone?
The InChIKey is AJPQMYPPLNJGGL-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-17-5-12-24(13-6-17)28-26-15-18(2)29(20(4)31)27-14-11-23(16-25(26)27)22-9-7-21(8-10-22)19(3)30/h5-14,16,18,26,28H,15H2,1-4H3/t18-,26+/m0/s1.
What are the key properties of 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone?
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone has a molecular weight of 412.53 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone is sourced from PubChem (CID 90364431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).