(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide

C26H23N3O2 — CID 156819440

IUPAC(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc(/C=C/c4ccccc4)ccn3)cc21
InChIInChI=1S/C26H23N3O2/c1-26(17-27)18-31-16-22-10-9-21(14-24(22)26)25(30)29-15-23-13-20(11-12-28-23)8-7-19-5-3-2-4-6-19/h2-14H,15-16,18H2,1H3,(H,29,30)/b8-7+/t26-/m1/s1
InChIKeyUASAMDYGUDTMTQ-DIJOXEGBSA-N
MW409.49 g/mol
LogP4.49
Rot. Bonds5

About (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide (PubChem CID 156819440) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide
PubChem CID156819440
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc(/C=C/c4ccccc4)ccn3)cc21
InChIInChI=1S/C26H23N3O2/c1-26(17-27)18-31-16-22-10-9-21(14-24(22)26)25(30)29-15-23-13-20(11-12-28-23)8-7-19-5-3-2-4-6-19/h2-14H,15-16,18H2,1H3,(H,29,30)/b8-7+/t26-/m1/s1
InChIKeyUASAMDYGUDTMTQ-DIJOXEGBSA-N
XLogP4.49
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 156819235
(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819106
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723718
(4R)-4-cyano-4-methyl-N-[[2-(2-morpholin-4-ylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723485
4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 156818845
(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
CID 156818540
(4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723505
(4R)-4-cyano-N-[[2-(4-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723457
(4R)-4-cyano-4-methyl-N-[[2-(6-morpholin-4-yl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723825
N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682193
CID 156818687
CID 156818687
(4R)-4-cyano-4-methyl-N-[[2-(1-methylindazol-6-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819482

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide (CID 156819440) is (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc(/C=C/c4ccccc4)ccn3)cc21.
What is the InChIKey of (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is UASAMDYGUDTMTQ-DIJOXEGBSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-26(17-27)18-31-16-22-10-9-21(14-24(22)26)25(30)29-15-23-13-20(11-12-28-23)8-7-19-5-3-2-4-6-19/h2-14H,15-16,18H2,1H3,(H,29,30)/b8-7+/t26-/m1/s1.
What are the key properties of (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide?
(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 156819440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).