2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile

C22H23N3O — CID 129081432

IUPAC2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
SMILESCC(=O)N1c2ccccc2C(Nc2ccccc2C#N)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H23N3O/c1-14-21(24-19-9-5-3-7-17(19)13-23)18-8-4-6-10-20(18)25(15(2)26)22(14)16-11-12-16/h3-10,14,16,21-22,24H,11-12H2,1-2H3/t14-,21?,22-/m1/s1
InChIKeyTURNMPXCGVFMCZ-XVPJETPOSA-N
MW345.45 g/mol
LogP4.49
Rot. Bonds3

About 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile

2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile (PubChem CID 129081432) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
PubChem CID129081432
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
SMILESCC(=O)N1c2ccccc2C(Nc2ccccc2C#N)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H23N3O/c1-14-21(24-19-9-5-3-7-17(19)13-23)18-8-4-6-10-20(18)25(15(2)26)22(14)16-11-12-16/h3-10,14,16,21-22,24H,11-12H2,1-2H3/t14-,21?,22-/m1/s1
InChIKeyTURNMPXCGVFMCZ-XVPJETPOSA-N
XLogP4.49
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123671063
1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081475
1-(2-cyclopropyl-4-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 139325866
6-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-1H-pyridin-2-one
CID 85471486
1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701986
1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 90434772
1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 129081342
3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
CID 118660349
1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 123965811
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313
benzyl N-[(3R,4R)-1-acetyl-2-cyclobutyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 129081153
(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435255

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile (CID 129081432) is 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile is CC(=O)N1c2ccccc2C(Nc2ccccc2C#N)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile?
The InChIKey is TURNMPXCGVFMCZ-XVPJETPOSA-N. The full InChI is InChI=1S/C22H23N3O/c1-14-21(24-19-9-5-3-7-17(19)13-23)18-8-4-6-10-20(18)25(15(2)26)22(14)16-11-12-16/h3-10,14,16,21-22,24H,11-12H2,1-2H3/t14-,21?,22-/m1/s1.
What are the key properties of 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile?
2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile has a molecular weight of 345.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile is sourced from PubChem (CID 129081432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).