3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile

C26H24N4O2 — CID 118174492

IUPAC3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ncc2c(n1)CCN(CCc1ccc3c(c1C)COC3=O)C2
InChIInChI=1S/C26H24N4O2/c1-16-11-18(12-27)3-5-21(16)25-28-13-20-14-30(10-8-24(20)29-25)9-7-19-4-6-22-23(17(19)2)15-32-26(22)31/h3-6,11,13H,7-10,14-15H2,1-2H3
InChIKeyZZRITJXNRLBHBO-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.90
Rot. Bonds4

About 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile

3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 118174492) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID118174492
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ncc2c(n1)CCN(CCc1ccc3c(c1C)COC3=O)C2
InChIInChI=1S/C26H24N4O2/c1-16-11-18(12-27)3-5-21(16)25-28-13-20-14-30(10-8-24(20)29-25)9-7-19-4-6-22-23(17(19)2)15-32-26(22)31/h3-6,11,13H,7-10,14-15H2,1-2H3
InChIKeyZZRITJXNRLBHBO-UHFFFAOYSA-N
XLogP3.90
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile (CID 118174492) is 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile is Cc1cc(C#N)ccc1-c1ncc2c(n1)CCN(CCc1ccc3c(c1C)COC3=O)C2.
What is the InChIKey of 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is ZZRITJXNRLBHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-16-11-18(12-27)3-5-21(16)25-28-13-20-14-30(10-8-24(20)29-25)9-7-19-4-6-22-23(17(19)2)15-32-26(22)31/h3-6,11,13H,7-10,14-15H2,1-2H3.
What are the key properties of 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile?
3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 424.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 118174492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).