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

C29H35N6O+ — CID 123318326

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCN1CCN(CC2CC(N(c3cccc(OCc4ccccc4)c3)[N+]34C=CN=CC3=CN=C4)C2)CC1
InChIInChI=1S/C29H35N6O/c1-32-11-13-33(14-12-32)21-25-16-27(17-25)34(35-15-10-30-19-28(35)20-31-23-35)26-8-5-9-29(18-26)36-22-24-6-3-2-4-7-24/h2-10,15,18-20,23,25,27H,11-14,16-17,21-22H2,1H3/q+1
InChIKeyCPUIKGHVMAMKLX-UHFFFAOYSA-N
MW483.64 g/mol
LogP4.27
Rot. Bonds8

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

N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 123318326) has the molecular formula C29H35N6O+ and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID123318326
Molecular FormulaC29H35N6O+
Molecular Weight483.64 g/mol
Exact Mass483.29
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCN1CCN(CC2CC(N(c3cccc(OCc4ccccc4)c3)[N+]34C=CN=CC3=CN=C4)C2)CC1
InChIInChI=1S/C29H35N6O/c1-32-11-13-33(14-12-32)21-25-16-27(17-25)34(35-15-10-30-19-28(35)20-31-23-35)26-8-5-9-29(18-26)36-22-24-6-3-2-4-7-24/h2-10,15,18-20,23,25,27H,11-14,16-17,21-22H2,1H3/q+1
InChIKeyCPUIKGHVMAMKLX-UHFFFAOYSA-N
XLogP4.27
TPSA43.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 123318326) is N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is CN1CCN(CC2CC(N(c3cccc(OCc4ccccc4)c3)[N+]34C=CN=CC3=CN=C4)C2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is CPUIKGHVMAMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N6O/c1-32-11-13-33(14-12-32)21-25-16-27(17-25)34(35-15-10-30-19-28(35)20-31-23-35)26-8-5-9-29(18-26)36-22-24-6-3-2-4-7-24/h2-10,15,18-20,23,25,27H,11-14,16-17,21-22H2,1H3/q+1.
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 483.64 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 123318326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).