2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile

C19H24N4O2 — CID 177238650

IUPAC2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
SMILESCOc1c(N2CCCN(C3CC3)C2=O)cc2c(c1C)C(CC#N)NC2
InChIInChI=1S/C19H24N4O2/c1-12-17-13(11-21-15(17)6-7-20)10-16(18(12)25-2)23-9-3-8-22(19(23)24)14-4-5-14/h10,14-15,21H,3-6,8-9,11H2,1-2H3
InChIKeyZNPKRWWNOLKACZ-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.86
Rot. Bonds4

About 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile

2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile (PubChem CID 177238650) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
PubChem CID177238650
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
SMILESCOc1c(N2CCCN(C3CC3)C2=O)cc2c(c1C)C(CC#N)NC2
InChIInChI=1S/C19H24N4O2/c1-12-17-13(11-21-15(17)6-7-20)10-16(18(12)25-2)23-9-3-8-22(19(23)24)14-4-5-14/h10,14-15,21H,3-6,8-9,11H2,1-2H3
InChIKeyZNPKRWWNOLKACZ-UHFFFAOYSA-N
XLogP2.86
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.86
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-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile (CID 177238650) is 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile is COc1c(N2CCCN(C3CC3)C2=O)cc2c(c1C)C(CC#N)NC2.
What is the InChIKey of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The InChIKey is ZNPKRWWNOLKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12-17-13(11-21-15(17)6-7-20)10-16(18(12)25-2)23-9-3-8-22(19(23)24)14-4-5-14/h10,14-15,21H,3-6,8-9,11H2,1-2H3.
What are the key properties of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile has a molecular weight of 340.43 g/mol, XLogP of 2.86, 4 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-methoxy-7-methyl-2,3-dihydro-1H-isoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).