1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C25H28N5O+ — CID 87203033

IUPAC1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESNCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)CC1
InChIInChI=1S/C25H28N5O/c26-16-18-6-8-19(9-7-18)24-23-17-28-14-15-30(23,27)25(29-24)20-10-12-22(13-11-20)31-21-4-2-1-3-5-21/h1-5,10-15,17-19H,6-9,16,26-27H2/q+1
InChIKeyKWDQKLINRZBUCV-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.46
Rot. Bonds5

About 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87203033) has the molecular formula C25H28N5O+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87203033
Molecular FormulaC25H28N5O+
Molecular Weight414.53 g/mol
Exact Mass414.23
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESNCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)CC1
InChIInChI=1S/C25H28N5O/c26-16-18-6-8-19(9-7-18)24-23-17-28-14-15-30(23,27)25(29-24)20-10-12-22(13-11-20)31-21-4-2-1-3-5-21/h1-5,10-15,17-19H,6-9,16,26-27H2/q+1
InChIKeyKWDQKLINRZBUCV-UHFFFAOYSA-N
XLogP4.46
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
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-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87203033) is 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is NCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is KWDQKLINRZBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O/c26-16-18-6-8-19(9-7-18)24-23-17-28-14-15-30(23,27)25(29-24)20-10-12-22(13-11-20)31-21-4-2-1-3-5-21/h1-5,10-15,17-19H,6-9,16,26-27H2/q+1.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 414.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87203033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).