(2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide

C22H21N3O2 — CID 1140255

IUPAC(2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide
SMILESCc1ccc2cc(C[C@@H](C#N)C(=O)Nc3c(C)cccc3C)c(=O)[nH]c2c1
InChIInChI=1S/C22H21N3O2/c1-13-7-8-16-10-17(21(26)24-19(16)9-13)11-18(12-23)22(27)25-20-14(2)5-4-6-15(20)3/h4-10,18H,11H2,1-3H3,(H,24,26)(H,25,27)/t18-/m0/s1
InChIKeyNNCOASOJNNBQIJ-SFHVURJKSA-N
MW359.43 g/mol
LogP3.77
Rot. Bonds4

About (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide

(2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide (PubChem CID 1140255) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide
PubChem CID1140255
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide
SMILESCc1ccc2cc(C[C@@H](C#N)C(=O)Nc3c(C)cccc3C)c(=O)[nH]c2c1
InChIInChI=1S/C22H21N3O2/c1-13-7-8-16-10-17(21(26)24-19(16)9-13)11-18(12-23)22(27)25-20-14(2)5-4-6-15(20)3/h4-10,18H,11H2,1-3H3,(H,24,26)(H,25,27)/t18-/m0/s1
InChIKeyNNCOASOJNNBQIJ-SFHVURJKSA-N
XLogP3.77
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 1140253
(2R)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 1140234
N-(2,6-dimethylphenyl)-6-methyl-1H-indole-2-carboxamide
CID 113207344
N-(2,6-dimethylphenyl)-3-(7-fluoro-2-oxo-1H-quinolin-3-yl)propanamide
CID 110418371
2-cyano-3-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 3169304
7-methyl-3-(methylaminomethyl)-1H-quinolin-2-one
CID 664663
2,2-dimethyl-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84637709
N-(2,3-dimethylphenyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 951332
N-(2-ethyl-6-methylphenyl)-3-(2-oxo-1H-quinolin-3-yl)propanamide
CID 110355986
3-[(2,6-dimethylanilino)methyl]-6-methyl-1H-quinolin-2-one
CID 25318648
3-(7-methyl-2-oxo-1H-quinolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 110423215
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-methylphenyl)butanamide
CID 930030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide?
The IUPAC name of (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide (CID 1140255) is (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide?
The canonical SMILES for (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide is Cc1ccc2cc(C[C@@H](C#N)C(=O)Nc3c(C)cccc3C)c(=O)[nH]c2c1.
What is the InChIKey of (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide?
The InChIKey is NNCOASOJNNBQIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-13-7-8-16-10-17(21(26)24-19(16)9-13)11-18(12-23)22(27)25-20-14(2)5-4-6-15(20)3/h4-10,18H,11H2,1-3H3,(H,24,26)(H,25,27)/t18-/m0/s1.
What are the key properties of (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide?
(2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide has a molecular weight of 359.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-(2,6-dimethylphenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 1140255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).