(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide

C22H25N5O2 — CID 129081556

IUPAC(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC[C@H]1[C@H](C)C(Nc2ccc(C#N)cn2)c2cc(C(=O)NC)ccc2N1C(C)=O
InChIInChI=1S/C22H25N5O2/c1-5-18-13(2)21(26-20-9-6-15(11-23)12-25-20)17-10-16(22(29)24-4)7-8-19(17)27(18)14(3)28/h6-10,12-13,18,21H,5H2,1-4H3,(H,24,29)(H,25,26)/t13-,18-,21?/m0/s1
InChIKeyXNOQLEQGRBIZSF-NXSBPNFISA-N
MW391.48 g/mol
LogP3.25
Rot. Bonds4

About (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 129081556) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID129081556
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC[C@H]1[C@H](C)C(Nc2ccc(C#N)cn2)c2cc(C(=O)NC)ccc2N1C(C)=O
InChIInChI=1S/C22H25N5O2/c1-5-18-13(2)21(26-20-9-6-15(11-23)12-25-20)17-10-16(22(29)24-4)7-8-19(17)27(18)14(3)28/h6-10,12-13,18,21H,5H2,1-4H3,(H,24,29)(H,25,26)/t13-,18-,21?/m0/s1
InChIKeyXNOQLEQGRBIZSF-NXSBPNFISA-N
XLogP3.25
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167346417
(2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 130191341
1-acetyl-N,2-diethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660258
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326202
(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 144701745
6-[[(2S)-1-acetyl-2,3-dimethyl-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 144702048
1-[2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-piperazin-1-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701654
1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-piperidin-4-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660082
1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130191337
1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123712694
1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472797
6-[[(2R,3R,4R)-1-acetyl-2-cyclopropyl-6-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 90428885

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 129081556) is (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide is CC[C@H]1[C@H](C)C(Nc2ccc(C#N)cn2)c2cc(C(=O)NC)ccc2N1C(C)=O.
What is the InChIKey of (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is XNOQLEQGRBIZSF-NXSBPNFISA-N. The full InChI is InChI=1S/C22H25N5O2/c1-5-18-13(2)21(26-20-9-6-15(11-23)12-25-20)17-10-16(22(29)24-4)7-8-19(17)27(18)14(3)28/h6-10,12-13,18,21H,5H2,1-4H3,(H,24,29)(H,25,26)/t13-,18-,21?/m0/s1.
What are the key properties of (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 129081556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).