N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

C33H37N3O3 — CID 58859837

IUPACN-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(C3CCN(C(C)=O)CC3)cc2)c2ccccc21
InChIInChI=1S/C33H37N3O3/c1-4-32(38)36(28-10-6-5-7-11-28)31-22-23(2)35(30-13-9-8-12-29(30)31)33(39)27-16-14-25(15-17-27)26-18-20-34(21-19-26)24(3)37/h5-17,23,26,31H,4,18-22H2,1-3H3/t23-,31+/m0/s1
InChIKeyGVZYNAKETPFKJX-GTYOFVGBSA-N
MW523.68 g/mol
LogP6.34
Rot. Bonds5

About N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (PubChem CID 58859837) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
PubChem CID58859837
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC NameN-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(C3CCN(C(C)=O)CC3)cc2)c2ccccc21
InChIInChI=1S/C33H37N3O3/c1-4-32(38)36(28-10-6-5-7-11-28)31-22-23(2)35(30-13-9-8-12-29(30)31)33(39)27-16-14-25(15-17-27)26-18-20-34(21-19-26)24(3)37/h5-17,23,26,31H,4,18-22H2,1-3H3/t23-,31+/m0/s1
InChIKeyGVZYNAKETPFKJX-GTYOFVGBSA-N
XLogP6.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093039
ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate
CID 68922002
N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 86592013
N-[(2R,4S)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093030
2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
CID 68918397
3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
CID 69427262
N-[1-[4-[butyl(ethyl)amino]benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 91202212
N-[2-methyl-1-(4-pyrazol-1-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 58859819
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 1100225
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylpropanamide
CID 3103979
N-(4-chlorophenyl)-N-[(4S)-1-(4-hydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 69466487
N-[(2R,4S)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)propanamide
CID 21093065

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (CID 58859837) is N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(C3CCN(C(C)=O)CC3)cc2)c2ccccc21.
What is the InChIKey of N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The InChIKey is GVZYNAKETPFKJX-GTYOFVGBSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-4-32(38)36(28-10-6-5-7-11-28)31-22-23(2)35(30-13-9-8-12-29(30)31)33(39)27-16-14-25(15-17-27)26-18-20-34(21-19-26)24(3)37/h5-17,23,26,31H,4,18-22H2,1-3H3/t23-,31+/m0/s1.
What are the key properties of N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide has a molecular weight of 523.68 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 58859837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).