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

C29H33N3O2 — CID 118719861

IUPAC1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C29H33N3O2/c1-21-18-28(30-26-6-4-3-5-7-26)27-19-25(12-13-29(27)32(21)22(2)33)24-10-8-23(9-11-24)20-31-14-16-34-17-15-31/h3-13,19,21,28,30H,14-18,20H2,1-2H3/t21-,28+/m0/s1
InChIKeyXYFBFOQWZFRJRE-RBTNQOKQSA-N
MW455.60 g/mol
LogP5.48
Rot. Bonds5

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

1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118719861) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118719861
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C29H33N3O2/c1-21-18-28(30-26-6-4-3-5-7-26)27-19-25(12-13-29(27)32(21)22(2)33)24-10-8-23(9-11-24)20-31-14-16-34-17-15-31/h3-13,19,21,28,30H,14-18,20H2,1-2H3/t21-,28+/m0/s1
InChIKeyXYFBFOQWZFRJRE-RBTNQOKQSA-N
XLogP5.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Propan-2-Yl N-[(2s,4r)-1-Ethanoyl-2-Methyl-6-[4-(Methylaminomethyl)phenyl]-3,4-Dihydro-2h-Quinolin-4-Yl]carbamate
CID 52912223
1-[(2s,4r)-2-Methyl-4-(Phenylamino)-6-[4-(Piperidin-1-Ylmethyl)phenyl]-3,4-Dihydroquinolin-1(2h)-Yl]ethanone
CID 68161075
6-Methyl-3-morpholin-4-yl-4-phenyl-1H-quinolin-2-one
CID 742145
1-[(2S,4R)-4-anilino-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719856
N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-(morpholin-4-ylmethyl)-4-phenylbenzamide;hydrochloride
CID 145954951
3-(3,4-dimethylphenyl)-1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 9550493
1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(4-ethylphenyl)-1-(2-morpholinoethyl)urea
CID 9550500
1-(4-Ethylphenyl)-3-[3-(morpholin-4-YL)propyl]-3-[(1-propyl-1,2,3,4-tetrahydroquinolin-6-YL)methyl]urea
CID 16034350
1-(Morpholin-2-ylmethyl)-4-phenylquinolin-2-one
CID 71566843
4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile
CID 118719857
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719862

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118719861) is 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is XYFBFOQWZFRJRE-RBTNQOKQSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21-18-28(30-26-6-4-3-5-7-26)27-19-25(12-13-29(27)32(21)22(2)33)24-10-8-23(9-11-24)20-31-14-16-34-17-15-31/h3-13,19,21,28,30H,14-18,20H2,1-2H3/t21-,28+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 455.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-anilino-2-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118719861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).