[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C22H27N3O5 — CID 2125940

IUPAC[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)C1
InChIInChI=1S/C22H27N3O5/c1-21(2)8-14-9-22(3,12-21)13-24(14)17(26)11-30-18(27)10-25-20(29)16-7-5-4-6-15(16)19(28)23-25/h4-7,14H,8-13H2,1-3H3,(H,23,28)/t14-,22-/m0/s1
InChIKeyJVXLDLGKWKIVSS-FPTDNZKUSA-N
MW413.47 g/mol
LogP1.66
Rot. Bonds4

About [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2125940) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2125940
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)C1
InChIInChI=1S/C22H27N3O5/c1-21(2)8-14-9-22(3,12-21)13-24(14)17(26)11-30-18(27)10-25-20(29)16-7-5-4-6-15(16)19(28)23-25/h4-7,14H,8-13H2,1-3H3,(H,23,28)/t14-,22-/m0/s1
InChIKeyJVXLDLGKWKIVSS-FPTDNZKUSA-N
XLogP1.66
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2125940) is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)C1.
What is the InChIKey of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is JVXLDLGKWKIVSS-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-21(2)8-14-9-22(3,12-21)13-24(14)17(26)11-30-18(27)10-25-20(29)16-7-5-4-6-15(16)19(28)23-25/h4-7,14H,8-13H2,1-3H3,(H,23,28)/t14-,22-/m0/s1.
What are the key properties of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 413.47 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2125940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).