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(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide

C26H27N5O2 — CID 156819106

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc4nc(N5CCCCC5)ccc4cn3)cc21
InChIInChI=1S/C26H27N5O2/c1-26(16-27)17-33-15-20-6-5-18(11-22(20)26)25(32)29-14-21-12-23-19(13-28-21)7-8-24(30-23)31-9-3-2-4-10-31/h5-8,11-13H,2-4,9-10,14-15,17H2,1H3,(H,29,32)/t26-/m1/s1
InChIKeyQECGNYUUFOLPPZ-AREMUKBSSA-N
MW441.54 g/mol
LogP3.86
Rot. Bonds4

About (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide (PubChem CID 156819106) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
PubChem CID156819106
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc4nc(N5CCCCC5)ccc4cn3)cc21
InChIInChI=1S/C26H27N5O2/c1-26(16-27)17-33-15-20-6-5-18(11-22(20)26)25(32)29-14-21-12-23-19(13-28-21)7-8-24(30-23)31-9-3-2-4-10-31/h5-8,11-13H,2-4,9-10,14-15,17H2,1H3,(H,29,32)/t26-/m1/s1
InChIKeyQECGNYUUFOLPPZ-AREMUKBSSA-N
XLogP3.86
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide (CID 156819106) is (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc4nc(N5CCCCC5)ccc4cn3)cc21.
What is the InChIKey of (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is QECGNYUUFOLPPZ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-26(16-27)17-33-15-20-6-5-18(11-22(20)26)25(32)29-14-21-12-23-19(13-28-21)7-8-24(30-23)31-9-3-2-4-10-31/h5-8,11-13H,2-4,9-10,14-15,17H2,1H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide?
(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 156819106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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