5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one

C22H26N4O2 — CID 58386905

IUPAC5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one
SMILESCc1cnc(C(=O)Cc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C22H26N4O2/c1-14-11-23-21(26-14)20(27)10-17-8-7-16(18-12-24-22(28)25-13-18)9-19(17)15-5-3-2-4-6-15/h5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,26)(H2,24,25,28)
InChIKeyNEDDCDKMOQRQNC-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.50
Rot. Bonds5

About 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one

5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one (PubChem CID 58386905) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one
PubChem CID58386905
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one
SMILESCc1cnc(C(=O)Cc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C22H26N4O2/c1-14-11-23-21(26-14)20(27)10-17-8-7-16(18-12-24-22(28)25-13-18)9-19(17)15-5-3-2-4-6-15/h5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,26)(H2,24,25,28)
InChIKeyNEDDCDKMOQRQNC-UHFFFAOYSA-N
XLogP3.50
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one (CID 58386905) is 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one is Cc1cnc(C(=O)Cc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one?
The InChIKey is NEDDCDKMOQRQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-11-23-21(26-14)20(27)10-17-8-7-16(18-12-24-22(28)25-13-18)9-19(17)15-5-3-2-4-6-15/h5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,26)(H2,24,25,28).
What are the key properties of 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one?
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one has a molecular weight of 378.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 58386905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).