6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one

C22H38N8O2 — CID 23651919

IUPAC6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
SMILESCC(C)N1NC(c2cccc(C3NN(C(C)C)C(=O)N(C(C)C)N3)c2)NN(C(C)C)C1=O
InChIInChI=1S/C22H38N8O2/c1-13(2)27-21(31)28(14(3)4)24-19(23-27)17-10-9-11-18(12-17)20-25-29(15(5)6)22(32)30(26-20)16(7)8/h9-16,19-20,23-26H,1-8H3
InChIKeyFMKAEACPZCDHCB-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.81
Rot. Bonds6

About 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one

6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one (PubChem CID 23651919) has the molecular formula C22H38N8O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
PubChem CID23651919
Molecular FormulaC22H38N8O2
Molecular Weight446.60 g/mol
Exact Mass446.31
IUPAC Name6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
SMILESCC(C)N1NC(c2cccc(C3NN(C(C)C)C(=O)N(C(C)C)N3)c2)NN(C(C)C)C1=O
InChIInChI=1S/C22H38N8O2/c1-13(2)27-21(31)28(14(3)4)24-19(23-27)17-10-9-11-18(12-17)20-25-29(15(5)6)22(32)30(26-20)16(7)8/h9-16,19-20,23-26H,1-8H3
InChIKeyFMKAEACPZCDHCB-UHFFFAOYSA-N
XLogP2.81
TPSA95.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one (CID 23651919) is 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one is CC(C)N1NC(c2cccc(C3NN(C(C)C)C(=O)N(C(C)C)N3)c2)NN(C(C)C)C1=O.
What is the InChIKey of 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The InChIKey is FMKAEACPZCDHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O2/c1-13(2)27-21(31)28(14(3)4)24-19(23-27)17-10-9-11-18(12-17)20-25-29(15(5)6)22(32)30(26-20)16(7)8/h9-16,19-20,23-26H,1-8H3.
What are the key properties of 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one has a molecular weight of 446.60 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-oxo-1,5-di(propan-2-yl)-1,2,4,5-tetrazinan-3-yl]phenyl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 23651919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).