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

C25H32N4O2 — CID 58386944

IUPAC5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
SMILESCc1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1
InChIInChI=1S/C25H32N4O2/c1-17-14-26-24(27-17)23(30)13-20-11-10-19(21-15-28(2)25(31)29(3)16-21)12-22(20)18-8-6-4-5-7-9-18/h8,10-12,14,21H,4-7,9,13,15-16H2,1-3H3,(H,26,27)
InChIKeyLSJPARXEXBTJQM-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.57
Rot. Bonds5

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

5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 58386944) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
PubChem CID58386944
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
SMILESCc1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1
InChIInChI=1S/C25H32N4O2/c1-17-14-26-24(27-17)23(30)13-20-11-10-19(21-15-28(2)25(31)29(3)16-21)12-22(20)18-8-6-4-5-7-9-18/h8,10-12,14,21H,4-7,9,13,15-16H2,1-3H3,(H,26,27)
InChIKeyLSJPARXEXBTJQM-UHFFFAOYSA-N
XLogP4.57
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?
The IUPAC name of 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (CID 58386944) is 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.
What is the SMILES notation for 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?
The canonical SMILES for 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is Cc1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1.
What is the InChIKey of 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?
The InChIKey is LSJPARXEXBTJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-17-14-26-24(27-17)23(30)13-20-11-10-19(21-15-28(2)25(31)29(3)16-21)12-22(20)18-8-6-4-5-7-9-18/h8,10-12,14,21H,4-7,9,13,15-16H2,1-3H3,(H,26,27).
What are the key properties of 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?
5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 420.56 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 58386944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).