(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile

C20H22N4O2 — CID 139326244

IUPAC(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ncccc2CO)[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H22N4O2/c1-12-13(2)24(14(3)26)18-7-6-15(10-21)9-17(18)19(12)23-20-16(11-25)5-4-8-22-20/h4-9,12-13,19,25H,11H2,1-3H3,(H,22,23)/t12-,13-,19+/m0/s1
InChIKeyKSFOMPTXRDGJLR-WTOJCKNJSA-N
MW350.42 g/mol
LogP2.99
Rot. Bonds3

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

(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 139326244) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID139326244
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ncccc2CO)[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H22N4O2/c1-12-13(2)24(14(3)26)18-7-6-15(10-21)9-17(18)19(12)23-20-16(11-25)5-4-8-22-20/h4-9,12-13,19,25H,11H2,1-3H3,(H,22,23)/t12-,13-,19+/m0/s1
InChIKeyKSFOMPTXRDGJLR-WTOJCKNJSA-N
XLogP2.99
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 139326244) is (2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile is CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ncccc2CO)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is KSFOMPTXRDGJLR-WTOJCKNJSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12-13(2)24(14(3)26)18-7-6-15(10-21)9-17(18)19(12)23-20-16(11-25)5-4-8-22-20/h4-9,12-13,19,25H,11H2,1-3H3,(H,22,23)/t12-,13-,19+/m0/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.99, 3 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-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 139326244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).