5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile

C22H21N3O3 — CID 44611866

IUPAC5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile
SMILESCc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(O)CC1
InChIInChI=1S/C22H21N3O3/c1-12(2)18-19(17(9-22(28)4-5-22)13(3)25-21(18)27)20(26)16-7-14(10-23)6-15(8-16)11-24/h6-8,12,28H,4-5,9H2,1-3H3,(H,25,27)
InChIKeyZGWYVXTZHYISRL-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.85
Rot. Bonds5

About 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile

5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile (PubChem CID 44611866) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile
PubChem CID44611866
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile
SMILESCc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(O)CC1
InChIInChI=1S/C22H21N3O3/c1-12(2)18-19(17(9-22(28)4-5-22)13(3)25-21(18)27)20(26)16-7-14(10-23)6-15(8-16)11-24/h6-8,12,28H,4-5,9H2,1-3H3,(H,25,27)
InChIKeyZGWYVXTZHYISRL-UHFFFAOYSA-N
XLogP2.85
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile (CID 44611866) is 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile is Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(O)CC1.
What is the InChIKey of 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?
The InChIKey is ZGWYVXTZHYISRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-12(2)18-19(17(9-22(28)4-5-22)13(3)25-21(18)27)20(26)16-7-14(10-23)6-15(8-16)11-24/h6-8,12,28H,4-5,9H2,1-3H3,(H,25,27).
What are the key properties of 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?
5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 44611866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).