(2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H30N6O2 — CID 134804599

IUPAC(2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(CN1CC2CC(C1)[C@H]1CCCC(=O)N1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N6O2/c28-19-4-1-3-18-17-11-16(13-27(18)19)12-24(14-17)15-20(29)25-7-9-26(10-8-25)21-22-5-2-6-23-21/h2,5-6,16-18H,1,3-4,7-15H2/t16?,17?,18-/m1/s1
InChIKeyHZLUUJKROUSZNC-DAWZGUTISA-N
MW398.51 g/mol
LogP0.46
Rot. Bonds3

About (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804599) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804599
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name(2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(CN1CC2CC(C1)[C@H]1CCCC(=O)N1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N6O2/c28-19-4-1-3-18-17-11-16(13-27(18)19)12-24(14-17)15-20(29)25-7-9-26(10-8-25)21-22-5-2-6-23-21/h2,5-6,16-18H,1,3-4,7-15H2/t16?,17?,18-/m1/s1
InChIKeyHZLUUJKROUSZNC-DAWZGUTISA-N
XLogP0.46
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804599) is (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(CN1CC2CC(C1)[C@H]1CCCC(=O)N1C2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is HZLUUJKROUSZNC-DAWZGUTISA-N. The full InChI is InChI=1S/C21H30N6O2/c28-19-4-1-3-18-17-11-16(13-27(18)19)12-24(14-17)15-20(29)25-7-9-26(10-8-25)21-22-5-2-6-23-21/h2,5-6,16-18H,1,3-4,7-15H2/t16?,17?,18-/m1/s1.
What are the key properties of (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 398.51 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).