N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C31H32N5O+ — CID 91515866

IUPACN-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=C[N+]2(N(c3cccc(OCc4ccccc4)c3)C3(CNCc4ccccc4)CCC3)C=NC=C2C=N1
InChIInChI=1S/C31H32N5O/c1-3-9-26(10-4-1)20-33-24-31(15-8-16-31)35(36-18-17-32-21-29(36)22-34-25-36)28-13-7-14-30(19-28)37-23-27-11-5-2-6-12-27/h1-7,9-14,17-19,21-22,25,33H,8,15-16,20,23-24H2/q+1
InChIKeyMNNSWHVAGFYWIX-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.96
Rot. Bonds10

About N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91515866) has the molecular formula C31H32N5O+ and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91515866
Molecular FormulaC31H32N5O+
Molecular Weight490.63 g/mol
Exact Mass490.26
IUPAC NameN-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=C[N+]2(N(c3cccc(OCc4ccccc4)c3)C3(CNCc4ccccc4)CCC3)C=NC=C2C=N1
InChIInChI=1S/C31H32N5O/c1-3-9-26(10-4-1)20-33-24-31(15-8-16-31)35(36-18-17-32-21-29(36)22-34-25-36)28-13-7-14-30(19-28)37-23-27-11-5-2-6-12-27/h1-7,9-14,17-19,21-22,25,33H,8,15-16,20,23-24H2/q+1
InChIKeyMNNSWHVAGFYWIX-UHFFFAOYSA-N
XLogP5.96
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123318326
N-cyclobutyl-N-[3-[(3,4,5-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123306926
N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
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N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 90894557
N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine
CID 91428461
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014
N-[3-[3-[(2-phenylphenyl)methoxy]phenyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91052930
N-benzyl-3-phenylmethoxyaniline
CID 54801332
1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391716
3-[[4-(ethylaminomethyl)phenyl]methoxy]-N,N-dimethylaniline
CID 62484357
N-cyclobutyl-N-(4-naphthalen-2-yloxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
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[1-(3-phenylmethoxyphenyl)cyclopentyl]methanamine
CID 117451817

Frequently Asked Questions

What is the IUPAC name of N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91515866) is N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is C1=C[N+]2(N(c3cccc(OCc4ccccc4)c3)C3(CNCc4ccccc4)CCC3)C=NC=C2C=N1.
What is the InChIKey of N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is MNNSWHVAGFYWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N5O/c1-3-9-26(10-4-1)20-33-24-31(15-8-16-31)35(36-18-17-32-21-29(36)22-34-25-36)28-13-7-14-30(19-28)37-23-27-11-5-2-6-12-27/h1-7,9-14,17-19,21-22,25,33H,8,15-16,20,23-24H2/q+1.
What are the key properties of N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 490.63 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(benzylamino)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91515866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).