1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C25H28N5O+ — CID 87202969

IUPAC1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCN(C)CC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1
InChIInChI=1S/C25H28N5O/c1-29(2)17-18-14-20(15-18)24-23-16-27-12-13-30(23,26)25(28-24)19-8-10-22(11-9-19)31-21-6-4-3-5-7-21/h3-13,16,18,20H,14-15,17,26H2,1-2H3/q+1
InChIKeyLWVNRPNKIGOCCD-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.28
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87202969) has the molecular formula C25H28N5O+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87202969
Molecular FormulaC25H28N5O+
Molecular Weight414.53 g/mol
Exact Mass414.23
IUPAC Name1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCN(C)CC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1
InChIInChI=1S/C25H28N5O/c1-29(2)17-18-14-20(15-18)24-23-16-27-12-13-30(23,26)25(28-24)19-8-10-22(11-9-19)31-21-6-4-3-5-7-21/h3-13,16,18,20H,14-15,17,26H2,1-2H3/q+1
InChIKeyLWVNRPNKIGOCCD-UHFFFAOYSA-N
XLogP4.28
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87202969) is 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is CN(C)CC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is LWVNRPNKIGOCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O/c1-29(2)17-18-14-20(15-18)24-23-16-27-12-13-30(23,26)25(28-24)19-8-10-22(11-9-19)31-21-6-4-3-5-7-21/h3-13,16,18,20H,14-15,17,26H2,1-2H3/q+1.
What are the key properties of 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 414.53 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87202969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).