(2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride

C18H24ClN9O3 — CID 69158273

IUPAC(2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
SMILESCCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCN(C(=O)[C@H](C)N)CC3)c21.Cl
InChIInChI=1S/C18H23N9O3.ClH/c1-3-27-14-11(18(29)26-6-4-25(5-7-26)17(28)10(2)19)8-21-9-12(14)22-16(27)13-15(20)24-30-23-13;/h8-10H,3-7,19H2,1-2H3,(H2,20,24);1H/t10-;/m0./s1
InChIKeyXKBQEDSTDUEMTJ-PPHPATTJSA-N
MW449.90 g/mol
LogP0.14
Rot. Bonds4

About (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride

(2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 69158273) has the molecular formula C18H24ClN9O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID69158273
Molecular FormulaC18H24ClN9O3
Molecular Weight449.90 g/mol
Exact Mass449.17
IUPAC Name(2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
SMILESCCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCN(C(=O)[C@H](C)N)CC3)c21.Cl
InChIInChI=1S/C18H23N9O3.ClH/c1-3-27-14-11(18(29)26-6-4-25(5-7-26)17(28)10(2)19)8-21-9-12(14)22-16(27)13-15(20)24-30-23-13;/h8-10H,3-7,19H2,1-2H3,(H2,20,24);1H/t10-;/m0./s1
InChIKeyXKBQEDSTDUEMTJ-PPHPATTJSA-N
XLogP0.14
TPSA162.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride (CID 69158273) is (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride is CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCN(C(=O)[C@H](C)N)CC3)c21.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is XKBQEDSTDUEMTJ-PPHPATTJSA-N. The full InChI is InChI=1S/C18H23N9O3.ClH/c1-3-27-14-11(18(29)26-6-4-25(5-7-26)17(28)10(2)19)8-21-9-12(14)22-16(27)13-15(20)24-30-23-13;/h8-10H,3-7,19H2,1-2H3,(H2,20,24);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride?
(2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 449.90 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridine-7-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 69158273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).