3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol

C25H26ClN4O2+ — CID 87657573

IUPAC3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(C)(O)c4ccccc4)cc3Cl)=N2)C1
InChIInChI=1S/C25H26ClN4O2/c1-24(31)13-16(14-24)22-21-15-28-10-11-30(21,27)23(29-22)19-9-8-18(12-20(19)26)25(2,32)17-6-4-3-5-7-17/h3-12,15-16,31-32H,13-14,27H2,1-2H3/q+1
InChIKeyDTGDLPRWYRTEEI-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.97
Rot. Bonds4

About 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol

3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 87657573) has the molecular formula C25H26ClN4O2+ and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
PubChem CID87657573
Molecular FormulaC25H26ClN4O2+
Molecular Weight449.96 g/mol
Exact Mass449.17
IUPAC Name3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(C)(O)c4ccccc4)cc3Cl)=N2)C1
InChIInChI=1S/C25H26ClN4O2/c1-24(31)13-16(14-24)22-21-15-28-10-11-30(21,27)23(29-22)19-9-8-18(12-20(19)26)25(2,32)17-6-4-3-5-7-17/h3-12,15-16,31-32H,13-14,27H2,1-2H3/q+1
InChIKeyDTGDLPRWYRTEEI-UHFFFAOYSA-N
XLogP3.97
TPSA91.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.97
H-Bond Donors ≤ 53
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 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol (CID 87657573) is 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(C)(O)c4ccccc4)cc3Cl)=N2)C1.
What is the InChIKey of 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is DTGDLPRWYRTEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN4O2/c1-24(31)13-16(14-24)22-21-15-28-10-11-30(21,27)23(29-22)19-9-8-18(12-20(19)26)25(2,32)17-6-4-3-5-7-17/h3-12,15-16,31-32H,13-14,27H2,1-2H3/q+1.
What are the key properties of 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 449.96 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 87657573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).