(2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile

C22H25N3O3 — CID 167025280

IUPAC(2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Nc2cccc(OCCO)c2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H25N3O3/c1-14-15(2)25(16(3)27)21-8-7-17(13-23)11-20(21)22(14)24-18-5-4-6-19(12-18)28-10-9-26/h4-8,11-12,14-15,22,24,26H,9-10H2,1-3H3/t14-,15-,22+/m0/s1
InChIKeyFLLYKPLFVSHIOT-AYSMAOOMSA-N
MW379.46 g/mol
LogP3.47
Rot. Bonds5

About (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile

(2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 167025280) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID167025280
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Nc2cccc(OCCO)c2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H25N3O3/c1-14-15(2)25(16(3)27)21-8-7-17(13-23)11-20(21)22(14)24-18-5-4-6-19(12-18)28-10-9-26/h4-8,11-12,14-15,22,24,26H,9-10H2,1-3H3/t14-,15-,22+/m0/s1
InChIKeyFLLYKPLFVSHIOT-AYSMAOOMSA-N
XLogP3.47
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate
CID 90434963
(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 139326244
1-[(2S,3R,4R)-2,3-dimethyl-4-(3-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118660542
(2S,3R,4R)-1-acetyl-4-[[3-(2-aminoethoxy)phenyl]methyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 144853593
N-[2-[[6-[[(2R,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]acetamide
CID 118660295
(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435255
6-[[(2S)-1-acetyl-2,3-dimethyl-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 144702048
(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 90434888
(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 129081556
4-[(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90428870
(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434845
1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid
CID 118659989

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 167025280) is (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile is CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2cccc(OCCO)c2)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is FLLYKPLFVSHIOT-AYSMAOOMSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-15(2)25(16(3)27)21-8-7-17(13-23)11-20(21)22(14)24-18-5-4-6-19(12-18)28-10-9-26/h4-8,11-12,14-15,22,24,26H,9-10H2,1-3H3/t14-,15-,22+/m0/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
(2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-4-[3-(2-hydroxyethoxy)anilino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 167025280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).