3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol

C29H29N6O+ — CID 87102691

IUPAC3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol
SMILESN[N+]12C=CN=CC1=C(C1CC(O)(CN3CCC3)C1)N=C2c1ccc2ccc(-c3ccccc3)nc2c1
InChIInChI=1S/C29H29N6O/c30-35-14-11-31-18-26(35)27(23-16-29(36,17-23)19-34-12-4-13-34)33-28(35)22-8-7-21-9-10-24(32-25(21)15-22)20-5-2-1-3-6-20/h1-3,5-11,14-15,18,23,36H,4,12-13,16-17,19,30H2/q+1
InChIKeyWQPLWFOJEVKBAX-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.97
Rot. Bonds5

About 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol

3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol (PubChem CID 87102691) has the molecular formula C29H29N6O+ and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol
PubChem CID87102691
Molecular FormulaC29H29N6O+
Molecular Weight477.59 g/mol
Exact Mass477.24
IUPAC Name3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol
SMILESN[N+]12C=CN=CC1=C(C1CC(O)(CN3CCC3)C1)N=C2c1ccc2ccc(-c3ccccc3)nc2c1
InChIInChI=1S/C29H29N6O/c30-35-14-11-31-18-26(35)27(23-16-29(36,17-23)19-34-12-4-13-34)33-28(35)22-8-7-21-9-10-24(32-25(21)15-22)20-5-2-1-3-6-20/h1-3,5-11,14-15,18,23,36H,4,12-13,16-17,19,30H2/q+1
InChIKeyWQPLWFOJEVKBAX-UHFFFAOYSA-N
XLogP3.97
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.97
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

4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
CID 87470196
6-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]bicyclo[3.1.0]hexan-3-ol
CID 87102548
1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87591718
1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101867
1-tert-butyl-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102610
3-(2-phenylquinolin-7-yl)-1-propan-2-ylimidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102449
[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87471035
3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101949
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102483
4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102824

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol?
The IUPAC name of 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol (CID 87102691) is 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol is N[N+]12C=CN=CC1=C(C1CC(O)(CN3CCC3)C1)N=C2c1ccc2ccc(-c3ccccc3)nc2c1.
What is the InChIKey of 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol?
The InChIKey is WQPLWFOJEVKBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N6O/c30-35-14-11-31-18-26(35)27(23-16-29(36,17-23)19-34-12-4-13-34)33-28(35)22-8-7-21-9-10-24(32-25(21)15-22)20-5-2-1-3-6-20/h1-3,5-11,14-15,18,23,36H,4,12-13,16-17,19,30H2/q+1.
What are the key properties of 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol?
3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol has a molecular weight of 477.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol is sourced from PubChem (CID 87102691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).