N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine

C25H30N6O2 — CID 89447047

IUPACN-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine
SMILES[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C([2H])([2H])C([2H])([2H])NC(C)C)c1
InChIInChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/i4D3,5D3,8D2,9D2
InChIKeyOLAHOMJCDNXHFI-RCEBUFFYSA-N
MW456.62 g/mol
LogP4.18
Rot. Bonds11

About N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine

N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 89447047) has the molecular formula C25H30N6O2 and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID89447047
Molecular FormulaC25H30N6O2
Molecular Weight456.62 g/mol
Exact Mass456.31
IUPAC NameN-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine
SMILES[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C([2H])([2H])C([2H])([2H])NC(C)C)c1
InChIInChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/i4D3,5D3,8D2,9D2
InChIKeyOLAHOMJCDNXHFI-RCEBUFFYSA-N
XLogP4.18
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine (CID 89447047) is N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine is [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C([2H])([2H])C([2H])([2H])NC(C)C)c1.
What is the InChIKey of N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is OLAHOMJCDNXHFI-RCEBUFFYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/i4D3,5D3,8D2,9D2.
What are the key properties of N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine?
N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 456.62 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2-tetradeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 89447047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).