N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide

C27H26N5O3+ — CID 87390793

IUPACN-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1ccccc1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1
InChIInChI=1S/C27H25N5O3/c1-18(34-2)27(33)30-23-12-4-3-7-21(23)17-35-22-11-6-10-20(15-22)26-31-25(19-8-5-9-19)24-16-29-13-14-32(24,26)28/h3-16,18H,17,28H2,1-2H3/p+1
InChIKeyUCLSKHMEFOHNRF-UHFFFAOYSA-O
MW468.54 g/mol
LogP3.95
Rot. Bonds8

About N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide

N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide (PubChem CID 87390793) has the molecular formula C27H26N5O3+ and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide
PubChem CID87390793
Molecular FormulaC27H26N5O3+
Molecular Weight468.54 g/mol
Exact Mass468.20
IUPAC NameN-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1ccccc1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1
InChIInChI=1S/C27H25N5O3/c1-18(34-2)27(33)30-23-12-4-3-7-21(23)17-35-22-11-6-10-20(15-22)26-31-25(19-8-5-9-19)24-16-29-13-14-32(24,26)28/h3-16,18H,17,28H2,1-2H3/p+1
InChIKeyUCLSKHMEFOHNRF-UHFFFAOYSA-O
XLogP3.95
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile
CID 87391195
2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione
CID 87391416
4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
CID 87539151
1-benzyl-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390899
4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87391245
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391283
N-[2-(ethoxymethyl)phenyl]-2-methoxypropanamide
CID 112686280
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014
1-(4-methoxyphenyl)-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87657060
1-[2-[[3-(carbamoylamino)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417633
N-[2-(diethylaminomethyl)phenyl]-2-methoxypropanamide
CID 112685894
2-(2-methoxypropanoylamino)-N-methylbenzamide
CID 47302363

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide?
The IUPAC name of N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide (CID 87390793) is N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide.
What is the SMILES notation for N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide?
The canonical SMILES for N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide is COC(C)C(=O)Nc1ccccc1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1.
What is the InChIKey of N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide?
The InChIKey is UCLSKHMEFOHNRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N5O3/c1-18(34-2)27(33)30-23-12-4-3-7-21(23)17-35-22-11-6-10-20(15-22)26-31-25(19-8-5-9-19)24-16-29-13-14-32(24,26)28/h3-16,18H,17,28H2,1-2H3/p+1.
What are the key properties of N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide?
N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide has a molecular weight of 468.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide is sourced from PubChem (CID 87390793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).