5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile

C24H32N6O2 — CID 138483905

IUPAC5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile
SMILESCCc1ncccc1C(C)N1CCN(c2cnn(C3CCCCO3)c(=O)c2C#N)[C@H](C)C1
InChIInChI=1S/C24H32N6O2/c1-4-21-19(8-7-10-26-21)18(3)28-11-12-29(17(2)16-28)22-15-27-30(24(31)20(22)14-25)23-9-5-6-13-32-23/h7-8,10,15,17-18,23H,4-6,9,11-13,16H2,1-3H3/t17-,18?,23?/m1/s1
InChIKeyRGDDDBUKCCVKBK-GBFLJEJBSA-N
MW436.56 g/mol
LogP3.04
Rot. Bonds5

About 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile

5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile (PubChem CID 138483905) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile
PubChem CID138483905
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile
SMILESCCc1ncccc1C(C)N1CCN(c2cnn(C3CCCCO3)c(=O)c2C#N)[C@H](C)C1
InChIInChI=1S/C24H32N6O2/c1-4-21-19(8-7-10-26-21)18(3)28-11-12-29(17(2)16-28)22-15-27-30(24(31)20(22)14-25)23-9-5-6-13-32-23/h7-8,10,15,17-18,23H,4-6,9,11-13,16H2,1-3H3/t17-,18?,23?/m1/s1
InChIKeyRGDDDBUKCCVKBK-GBFLJEJBSA-N
XLogP3.04
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile (CID 138483905) is 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile is CCc1ncccc1C(C)N1CCN(c2cnn(C3CCCCO3)c(=O)c2C#N)[C@H](C)C1.
What is the InChIKey of 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile?
The InChIKey is RGDDDBUKCCVKBK-GBFLJEJBSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-4-21-19(8-7-10-26-21)18(3)28-11-12-29(17(2)16-28)22-15-27-30(24(31)20(22)14-25)23-9-5-6-13-32-23/h7-8,10,15,17-18,23H,4-6,9,11-13,16H2,1-3H3/t17-,18?,23?/m1/s1.
What are the key properties of 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile?
5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile has a molecular weight of 436.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-[1-(2-ethyl-3-pyridinyl)ethyl]-2-methylpiperazin-1-yl]-2-(oxan-2-yl)-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 138483905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).