9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

C24H30N4O2 — CID 89062533

IUPAC9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILES[2H]c1c(C)ccc2c(C3C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])c4c(C([2H])([2H])[2H])nc5n(c4=O)CCCC5([2H])[2H])C([2H])([2H])C3([2H])[2H])noc12
InChIInChI=1S/C24H30N4O2/c1-16-6-7-20-21(15-16)30-26-23(20)18-8-12-27(13-9-18)14-10-19-17(2)25-22-5-3-4-11-28(22)24(19)29/h6-7,15,18H,3-5,8-14H2,1-2H3/i2D3,5D2,8D2,9D2,10D2,12D2,13D2,14D2,15D
InChIKeyYJVBPESWUIDMII-QYUIECMPSA-N
MW424.64 g/mol
LogP3.76
Rot. Bonds5

About 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (PubChem CID 89062533) has the molecular formula C24H30N4O2 and a molecular weight of 424.64 g/mol. Its IUPAC name is 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
PubChem CID89062533
Molecular FormulaC24H30N4O2
Molecular Weight424.64 g/mol
Exact Mass424.35
IUPAC Name9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILES[2H]c1c(C)ccc2c(C3C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])c4c(C([2H])([2H])[2H])nc5n(c4=O)CCCC5([2H])[2H])C([2H])([2H])C3([2H])[2H])noc12
InChIInChI=1S/C24H30N4O2/c1-16-6-7-20-21(15-16)30-26-23(20)18-8-12-27(13-9-18)14-10-19-17(2)25-22-5-3-4-11-28(22)24(19)29/h6-7,15,18H,3-5,8-14H2,1-2H3/i2D3,5D2,8D2,9D2,10D2,12D2,13D2,14D2,15D
InChIKeyYJVBPESWUIDMII-QYUIECMPSA-N
XLogP3.76
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (CID 89062533) is 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is [2H]c1c(C)ccc2c(C3C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])c4c(C([2H])([2H])[2H])nc5n(c4=O)CCCC5([2H])[2H])C([2H])([2H])C3([2H])[2H])noc12.
What is the InChIKey of 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YJVBPESWUIDMII-QYUIECMPSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16-6-7-20-21(15-16)30-26-23(20)18-8-12-27(13-9-18)14-10-19-17(2)25-22-5-3-4-11-28(22)24(19)29/h6-7,15,18H,3-5,8-14H2,1-2H3/i2D3,5D2,8D2,9D2,10D2,12D2,13D2,14D2,15D.
What are the key properties of 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 424.64 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 89062533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).