1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one

C17H24N4O2 — CID 124590622

IUPAC1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
SMILESC[C@@H]1CN(C(=O)c2cccc(N3CCCNC3=O)c2)C[C@@H](C)N1
InChIInChI=1S/C17H24N4O2/c1-12-10-20(11-13(2)19-12)16(22)14-5-3-6-15(9-14)21-8-4-7-18-17(21)23/h3,5-6,9,12-13,19H,4,7-8,10-11H2,1-2H3,(H,18,23)/t12-,13-/m1/s1
InChIKeyZXRNUSXZGIEYJB-CHWSQXEVSA-N
MW316.40 g/mol
LogP1.43
Rot. Bonds2

About 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one

1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one (PubChem CID 124590622) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
PubChem CID124590622
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
SMILESC[C@@H]1CN(C(=O)c2cccc(N3CCCNC3=O)c2)C[C@@H](C)N1
InChIInChI=1S/C17H24N4O2/c1-12-10-20(11-13(2)19-12)16(22)14-5-3-6-15(9-14)21-8-4-7-18-17(21)23/h3,5-6,9,12-13,19H,4,7-8,10-11H2,1-2H3,(H,18,23)/t12-,13-/m1/s1
InChIKeyZXRNUSXZGIEYJB-CHWSQXEVSA-N
XLogP1.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one (CID 124590622) is 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one is C[C@@H]1CN(C(=O)c2cccc(N3CCCNC3=O)c2)C[C@@H](C)N1.
What is the InChIKey of 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one?
The InChIKey is ZXRNUSXZGIEYJB-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-10-20(11-13(2)19-12)16(22)14-5-3-6-15(9-14)21-8-4-7-18-17(21)23/h3,5-6,9,12-13,19H,4,7-8,10-11H2,1-2H3,(H,18,23)/t12-,13-/m1/s1.
What are the key properties of 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one?
1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 124590622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).