2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid

C25H29N3O3 — CID 50940050

IUPAC2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid
SMILES[2H]C([2H])([2H])C(N(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C([2H])([2H])C([2H])([2H])CCOCC(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)/i1D3,2D3,9D2,15D2
InChIKeyOJQMKCBWYCWFPU-SLWSFHOWSA-N
MW429.59 g/mol
LogP4.91
Rot. Bonds13

About 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid

2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid (PubChem CID 50940050) has the molecular formula C25H29N3O3 and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid
PubChem CID50940050
Molecular FormulaC25H29N3O3
Molecular Weight429.59 g/mol
Exact Mass429.28
IUPAC Name2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid
SMILES[2H]C([2H])([2H])C(N(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C([2H])([2H])C([2H])([2H])CCOCC(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)/i1D3,2D3,9D2,15D2
InChIKeyOJQMKCBWYCWFPU-SLWSFHOWSA-N
XLogP4.91
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid?
The IUPAC name of 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid (CID 50940050) is 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid.
What is the SMILES notation for 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid?
The canonical SMILES for 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid is [2H]C([2H])([2H])C(N(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C([2H])([2H])C([2H])([2H])CCOCC(=O)O)C([2H])([2H])[2H].
What is the InChIKey of 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid?
The InChIKey is OJQMKCBWYCWFPU-SLWSFHOWSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)/i1D3,2D3,9D2,15D2.
What are the key properties of 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid?
2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid has a molecular weight of 429.59 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4-tetradeuterio-4-[(5,6-diphenylpyrazin-2-yl)-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)amino]butoxy]acetic acid is sourced from PubChem (CID 50940050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).