(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

C22H23ClN4O2 — CID 90434888

IUPAC(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ccc(Cl)c(CO)n2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H23ClN4O2/c1-12-21(26-20-8-6-17(23)18(11-28)25-20)16-9-14(10-24)3-7-19(16)27(13(2)29)22(12)15-4-5-15/h3,6-9,12,15,21-22,28H,4-5,11H2,1-2H3,(H,25,26)/t12-,21-,22-/m1/s1
InChIKeyOOMVLXANRNNGBO-ZWVWPOJTSA-N
MW410.91 g/mol
LogP4.03
Rot. Bonds4

About (2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 90434888) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID90434888
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ccc(Cl)c(CO)n2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H23ClN4O2/c1-12-21(26-20-8-6-17(23)18(11-28)25-20)16-9-14(10-24)3-7-19(16)27(13(2)29)22(12)15-4-5-15/h3,6-9,12,15,21-22,28H,4-5,11H2,1-2H3,(H,25,26)/t12-,21-,22-/m1/s1
InChIKeyOOMVLXANRNNGBO-ZWVWPOJTSA-N
XLogP4.03
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.03
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-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of (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) is (2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ccc(Cl)c(CO)n2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of (2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is OOMVLXANRNNGBO-ZWVWPOJTSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-12-21(26-20-8-6-17(23)18(11-28)25-20)16-9-14(10-24)3-7-19(16)27(13(2)29)22(12)15-4-5-15/h3,6-9,12,15,21-22,28H,4-5,11H2,1-2H3,(H,25,26)/t12-,21-,22-/m1/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 410.91 g/mol, XLogP of 4.03, 4 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-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 90434888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).