2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

C18H22N4O2 — CID 177239404

IUPAC2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCN1Cc2cc(N3CCCN(C4CC4)C3=O)c(O)cc2C1CC#N
InChIInChI=1S/C18H22N4O2/c1-20-11-12-9-16(17(23)10-14(12)15(20)5-6-19)22-8-2-7-21(18(22)24)13-3-4-13/h9-10,13,15,23H,2-5,7-8,11H2,1H3
InChIKeyHBKGWOMPVSXJDM-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.59
Rot. Bonds3

About 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177239404) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177239404
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCN1Cc2cc(N3CCCN(C4CC4)C3=O)c(O)cc2C1CC#N
InChIInChI=1S/C18H22N4O2/c1-20-11-12-9-16(17(23)10-14(12)15(20)5-6-19)22-8-2-7-21(18(22)24)13-3-4-13/h9-10,13,15,23H,2-5,7-8,11H2,1H3
InChIKeyHBKGWOMPVSXJDM-UHFFFAOYSA-N
XLogP2.59
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177239404) is 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is CN1Cc2cc(N3CCCN(C4CC4)C3=O)c(O)cc2C1CC#N.
What is the InChIKey of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is HBKGWOMPVSXJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-11-12-9-16(17(23)10-14(12)15(20)5-6-19)22-8-2-7-21(18(22)24)13-3-4-13/h9-10,13,15,23H,2-5,7-8,11H2,1H3.
What are the key properties of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177239404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).