2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide

C20H30N6O3 — CID 59152795

IUPAC2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
SMILES[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C)C2(OC([2H])([2H])[2H])CCN(CC([2H])([2H])n3nnn(CC)c3=O)CC2)c([2H])c1[2H]
InChIInChI=1S/C20H30N6O3/c1-4-18(27)26(17-9-7-6-8-10-17)20(29-3)11-13-23(14-12-20)15-16-25-19(28)24(5-2)21-22-25/h6-10H,4-5,11-16H2,1-3H3/i3D3,4D2,6D,7D,8D,9D,10D,16D2
InChIKeyZKZHWTFPVIUOSK-YNZGRQCPSA-N
MW414.57 g/mol
LogP1.34
Rot. Bonds9

About 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide

2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide (PubChem CID 59152795) has the molecular formula C20H30N6O3 and a molecular weight of 414.57 g/mol. Its IUPAC name is 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide.

Molecular Properties

Compound Name2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
PubChem CID59152795
Molecular FormulaC20H30N6O3
Molecular Weight414.57 g/mol
Exact Mass414.31
IUPAC Name2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
SMILES[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C)C2(OC([2H])([2H])[2H])CCN(CC([2H])([2H])n3nnn(CC)c3=O)CC2)c([2H])c1[2H]
InChIInChI=1S/C20H30N6O3/c1-4-18(27)26(17-9-7-6-8-10-17)20(29-3)11-13-23(14-12-20)15-16-25-19(28)24(5-2)21-22-25/h6-10H,4-5,11-16H2,1-3H3/i3D3,4D2,6D,7D,8D,9D,10D,16D2
InChIKeyZKZHWTFPVIUOSK-YNZGRQCPSA-N
XLogP1.34
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The IUPAC name of 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide (CID 59152795) is 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide.
What is the SMILES notation for 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The canonical SMILES for 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide is [2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C)C2(OC([2H])([2H])[2H])CCN(CC([2H])([2H])n3nnn(CC)c3=O)CC2)c([2H])c1[2H].
What is the InChIKey of 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The InChIKey is ZKZHWTFPVIUOSK-YNZGRQCPSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-4-18(27)26(17-9-7-6-8-10-17)20(29-3)11-13-23(14-12-20)15-16-25-19(28)24(5-2)21-22-25/h6-10H,4-5,11-16H2,1-3H3/i3D3,4D2,6D,7D,8D,9D,10D,16D2.
What are the key properties of 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide has a molecular weight of 414.57 g/mol, XLogP of 1.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide is sourced from PubChem (CID 59152795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).