(4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine

C25H22N7O+ — CID 69457264

IUPAC(4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N@@+]12C=C(C#CC3CCCN3Cc3cnc4ccccc4c3)N=CC1=NC(c1ccco1)=N2
InChIInChI=1S/C25H22N7O/c26-32-17-20(27-15-24(32)29-25(30-32)23-8-4-12-33-23)9-10-21-6-3-11-31(21)16-18-13-19-5-1-2-7-22(19)28-14-18/h1-2,4-5,7-8,12-15,17,21H,3,6,11,16,26H2/q+1/t21?,32-/m1/s1
InChIKeyRCYXYZSKIQATEU-XSPBBNBHSA-N
MW436.50 g/mol
LogP3.19
Rot. Bonds3

About (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine

(4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 69457264) has the molecular formula C25H22N7O+ and a molecular weight of 436.50 g/mol. Its IUPAC name is (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name(4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID69457264
Molecular FormulaC25H22N7O+
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name(4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N@@+]12C=C(C#CC3CCCN3Cc3cnc4ccccc4c3)N=CC1=NC(c1ccco1)=N2
InChIInChI=1S/C25H22N7O/c26-32-17-20(27-15-24(32)29-25(30-32)23-8-4-12-33-23)9-10-21-6-3-11-31(21)16-18-13-19-5-1-2-7-22(19)28-14-18/h1-2,4-5,7-8,12-15,17,21H,3,6,11,16,26H2/q+1/t21?,32-/m1/s1
InChIKeyRCYXYZSKIQATEU-XSPBBNBHSA-N
XLogP3.19
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine (CID 69457264) is (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine is N[N@@+]12C=C(C#CC3CCCN3Cc3cnc4ccccc4c3)N=CC1=NC(c1ccco1)=N2.
What is the InChIKey of (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is RCYXYZSKIQATEU-XSPBBNBHSA-N. The full InChI is InChI=1S/C25H22N7O/c26-32-17-20(27-15-24(32)29-25(30-32)23-8-4-12-33-23)9-10-21-6-3-11-31(21)16-18-13-19-5-1-2-7-22(19)28-14-18/h1-2,4-5,7-8,12-15,17,21H,3,6,11,16,26H2/q+1/t21?,32-/m1/s1.
What are the key properties of (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine?
(4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 436.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(furan-2-yl)-6-[2-[1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 69457264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).