[(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium

C22H27N6O2+ — CID 91895723

IUPAC[(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H]([NH3+])C(=O)N1CCCC1
InChIInChI=1S/C22H26N6O2/c1-26(2)21(29)19(20(23)22(30)27-11-3-4-12-27)16-7-5-15(6-8-16)17-9-10-18-24-14-25-28(18)13-17/h5-10,13-14,19-20H,3-4,11-12,23H2,1-2H3/p+1/t19-,20-/m0/s1
InChIKeyXIOZPPFALAYTMC-PMACEKPBSA-O
MW407.50 g/mol
LogP0.80
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium (PubChem CID 91895723) has the molecular formula C22H27N6O2+ and a molecular weight of 407.50 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium
PubChem CID91895723
Molecular FormulaC22H27N6O2+
Molecular Weight407.50 g/mol
Exact Mass407.22
IUPAC Name[(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H]([NH3+])C(=O)N1CCCC1
InChIInChI=1S/C22H26N6O2/c1-26(2)21(29)19(20(23)22(30)27-11-3-4-12-27)16-7-5-15(6-8-16)17-9-10-18-24-14-25-28(18)13-17/h5-10,13-14,19-20H,3-4,11-12,23H2,1-2H3/p+1/t19-,20-/m0/s1
InChIKeyXIOZPPFALAYTMC-PMACEKPBSA-O
XLogP0.80
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium (CID 91895723) is [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H]([NH3+])C(=O)N1CCCC1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium?
The InChIKey is XIOZPPFALAYTMC-PMACEKPBSA-O. The full InChI is InChI=1S/C22H26N6O2/c1-26(2)21(29)19(20(23)22(30)27-11-3-4-12-27)16-7-5-15(6-8-16)17-9-10-18-24-14-25-28(18)13-17/h5-10,13-14,19-20H,3-4,11-12,23H2,1-2H3/p+1/t19-,20-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium has a molecular weight of 407.50 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1,4-dioxo-1-pyrrolidin-1-yl-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).